Detailed information for compound 2001748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1205.45 | Formula: C69H80N12O8
  • H donors: 8 H acceptors: 8 LogP: 6.49 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: CN[C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)C(CC2)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@@H](NC)C)C(=O)NC(c1ccccc1)c1ccccc1)C
  • InChi: 1S/C69H80N12O8/c1-44(70-3)62(82)74-56-42-78(39-37-54-33-35-58(80(54)66(56)86)64(84)76-60(48-17-9-5-10-18-48)49-19-11-6-12-20-49)68(88)72-52-29-25-46(26-30-52)41-47-27-31-53(32-28-47)73-69(89)79-40-38-55-34-36-59(81(55)67(87)57(43-79)75-63(83)45(2)71-4)65(85)77-61(50-21-13-7-14-22-50)51-23-15-8-16-24-51/h5-32,44-45,54-61,70-71H,33-43H2,1-4H3,(H,72,88)(H,73,89)(H,74,82)(H,75,83)(H,76,84)(H,77,85)/t44-,45-,54+,55+,56-,57-,58-,59?/m0/s1
  • InChiKey: DHBOEJJPDGNOTI-BICFXTAOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens baculoviral IAP repeat containing 3 Starlite/ChEMBL No references
Homo sapiens X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL No references
Homo sapiens baculoviral IAP repeat containing 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) phosphatidylinositol 3 0.0155 0.0856 0.0916
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.093 0.0881
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0331 0.2339 0.3033
Echinococcus multilocularis inhibitor of apoptosis protein 0.0163 0.093 0.1163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.051 0.3839 0.3806
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0351 0.2506 0.6527
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0172 0.1006 0.262
Entamoeba histolytica acyl-CoA synthetase, putative 0.0066 0.0114 0.0159
Mycobacterium leprae Polyketide synthase Pks13 0.098 0.7792 1
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0226 0.1452 0.1742
Brugia malayi AMP-binding enzyme family protein 0.0202 0.1252 0.1204
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0351 0.2506 0.6527
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0121 0.0577 0.3307
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0217
Onchocerca volvulus 0.1142 0.9147 0.9635
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0864
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0172 0.1006 0.1263
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0172 0.1006 0.2515
Brugia malayi hypothetical protein 0.0075 0.0185 0.0131
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0163 0.093 0.1163
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0172 0.1006 0.0957
Echinococcus multilocularis AMP dependent ligase 0.0066 0.0114 0.008
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0165 0.0941 0.1012
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.051 0.3839 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Onchocerca volvulus Fatty acid synthase homolog 0.1183 0.9489 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0172 0.1006 0.2515
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0094 0.0348 0.2822
Loa Loa (eye worm) hypothetical protein 0.0075 0.0185 0.0149
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.051 0.3839 1
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0066 0.0114 0.008
Onchocerca volvulus 0.0163 0.093 0.087
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0547 0.4149 0.5255
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0114 0.0061
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0101 0.0403 0.0376
Mycobacterium ulcerans polyketide synthase MbtC 0.0165 0.0941 0.1076
Echinococcus granulosus apoptotic protease activating factor 1 0.0075 0.0185 0.0173
Mycobacterium tuberculosis Polyketide synthase Pks13 0.098 0.7792 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0332 0.2342 0.4207
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0165 0.0941 1
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0069 0.0136 0.0109
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0636 0.4898 0.6231
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0636 0.4898 0.6231
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0069 0.0136 0.0109
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0426 0.3132 0.5699
Loa Loa (eye worm) hypothetical protein 0.0075 0.0185 0.0149
Loa Loa (eye worm) hypothetical protein 0.0101 0.0403 0.0398
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0165 0.0941 0.1561
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0471 0.3515 0.443
Loa Loa (eye worm) acyl carrier protein 0.0302 0.2091 0.2326
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0956 0.7589 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0265 0.1786 0.2177
Mycobacterium ulcerans polyketide synthase MbtD 0.0202 0.1252 0.1481
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0956 0.7589 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0069 0.0136 0.0355
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0165 0.0941 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0206 0.1288 0.1529
Loa Loa (eye worm) phosphatidylinositol 3 0.0853 0.6719 0.761
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0528 0.3991 0.5049
Brugia malayi Methyltransferase-like protein 4 0.0198 0.1218 0.117
Plasmodium vivax hypothetical protein, conserved 0.0094 0.0348 0.2822
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0165 0.0941 0.9315
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0069 0.0136 0.0109
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0697 0.5409 0.6897
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0656 0.5067 0.6451
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0434 0.3201 0.402
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0165 0.0941 0.2342
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0136 0.0042
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0697 0.5409 0.6897
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0446 0.3308 0.3271
Onchocerca volvulus 0.0613 0.4705 0.4897
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.098 0.7792 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0434 0.3201 0.402
Brugia malayi Phosphopantetheine attachment site family protein 0.0066 0.0114 0.0061
Loa Loa (eye worm) acyl carrier protein 0.0066 0.0114 0.0069
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0656 0.5067 0.6451
Mycobacterium ulcerans thioesterase TesA 0.0547 0.4149 0.5255
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0247 0.1636 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.016 0.0904 0.1028
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0613 0.4705 0.598
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0165 0.0941 0.1177
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0165 0.0941 0.1076
Loa Loa (eye worm) hypothetical protein 0.0163 0.093 0.1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0331 0.2339 0.3033
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0066 0.0114 0.0069
Echinococcus granulosus inhibitor of apoptosis protein 0.0163 0.093 0.1163
Brugia malayi Cell death protein 3 precursor 0.0075 0.0185 0.0131
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0172 0.1006 0.262
Echinococcus granulosus NADH dehydrogenase 0.0066 0.0114 0.008
Toxoplasma gondii type I fatty acid synthase, putative 0.0697 0.5409 1
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0165 0.0941 0.1177
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0656 0.5067 0.6451
Mycobacterium ulcerans polyketide synthase Pks13 0.098 0.7792 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0075 0.0185 0.0173
Echinococcus multilocularis NADH dehydrogenase 0.0066 0.0114 0.008
Schistosoma mansoni hypothetical protein 0.0163 0.093 0.1163
Echinococcus granulosus AMP dependent ligase 0.0066 0.0114 0.008
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0066 0.0114 0.0061
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0536 0.4063 0.5143
Toxoplasma gondii type I fatty acid synthase 0.0101 0.0403 0.0545
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0492 0.3689 0.9604
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0069 0.0136 0.0217
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0101 0.0403 0.0376
Loa Loa (eye worm) hypothetical protein 0.0179 0.1058 0.1146
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0528 0.3991 0.5049
Mycobacterium tuberculosis Hypothetical protein 0.0198 0.1218 0.1437
Onchocerca volvulus Deterin homolog 0.0163 0.093 0.087
Giardia lamblia Methyltransferase like 2 0.0198 0.1218 0.7353
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0217
Echinococcus granulosus caspase 2 0.0075 0.0185 0.0173
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0066 0.0114 0.0633
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0163 0.093 0.1163
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0069 0.0136 0.0266
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0373 0.269 0.3355
Loa Loa (eye worm) hypothetical protein 0.0163 0.093 0.1
Mycobacterium tuberculosis Conserved protein 0.0198 0.1218 0.1437
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0697 0.5409 0.6897
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0165 0.0941 0.1076
Echinococcus multilocularis Zinc finger, PHD finger 0.0069 0.0136 0.0109
Leishmania major acyl carrier protein, putative 0.0066 0.0114 0.0518
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0069 0.0136 0.0217
Loa Loa (eye worm) hypothetical protein 0.0368 0.2645 0.2958
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.093 0.0881
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0613 0.4705 0.531
Schistosoma mansoni hypothetical protein 0.0075 0.0185 0.0173
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0406 0.297 0.7703
Treponema pallidum acyl carrier protein 0.0066 0.0114 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0163 0.093 0.1163
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0069 0.0136 0.0266
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0101 0.0403 0.0376
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0228 0.147 0.374
Toxoplasma gondii type I fatty acid synthase, putative 0.0467 0.348 0.6355
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0165 0.0941 0.1177
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.051 0.3839 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0656 0.5067 0.6451
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0331 0.2339 0.2297
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0165 0.0941 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0163 0.093 0.1163
Mycobacterium ulcerans thioesterase 0.0547 0.4149 0.5255
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0202 0.1252 0.1481
Echinococcus multilocularis caspase 2 0.0075 0.0185 0.0173
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0165 0.0941 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0697 0.5409 0.6897
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0656 0.5067 0.6451
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Mycobacterium ulcerans fatty acid synthase Fas 0.0206 0.1288 0.1529
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0165 0.0941 0.0891
Schistosoma mansoni acyl carrier protein 0.0066 0.0114 0.008
Brugia malayi AMP-binding enzyme family protein 0.0613 0.4705 0.4676
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.051 0.3839 1
Mycobacterium ulcerans polyketide synthase 0.0697 0.5409 0.6897
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0069 0.0136 0.0355
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.051 0.3839 1
Echinococcus granulosus acyl carrier protein mitochondrial 0.0066 0.0114 0.008
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0066 0.0114 0.0159
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.0136 0.0355
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0172 0.1006 1
Schistosoma mansoni methyltransferase-related 0.0198 0.1218 0.1544
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0136 0.0042
Schistosoma mansoni caspase-7 (C14 family) 0.0075 0.0185 0.0173
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0172 0.1006 0.262
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0528 0.3991 0.5049
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0155 0.0856 0.2119
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.1218 0.3171
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0697 0.5409 0.6897
Loa Loa (eye worm) hypothetical protein 0.1102 0.8813 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0206 0.1288 0.1529
Leishmania major hypothetical protein, conserved 0.0198 0.1218 1
Onchocerca volvulus Cell death protein 3 homolog 0.0075 0.0185 0.0075
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0697 0.5409 0.6897
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.051 0.3839 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0069 0.0136 0.0094
Mycobacterium ulcerans polyketide synthase Pks9 0.0434 0.3201 0.402
Loa Loa (eye worm) hypothetical protein 0.0101 0.0403 0.0398
Mycobacterium tuberculosis Probable thioesterase TesA 0.0547 0.4149 0.5255
Mycobacterium leprae Probable polyketide synthase Pks1 0.0697 0.5409 0.6897
Leishmania major phosphatidylinositol 3-kinase, putative 0.0069 0.0136 0.0707
Entamoeba histolytica acyl-CoA synthetase, putative 0.0066 0.0114 0.0159
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0956 0.7589 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0656 0.5067 0.6451
Schistosoma mansoni hypothetical protein 0.0066 0.0114 0.008
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0165 0.0941 0.2342
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0697 0.5409 0.6897
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0165 0.0941 0.762
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0069 0.0136 0.0109
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0101 0.0403 0.0376
Entamoeba histolytica hypothetical protein 0.0406 0.297 0.7703
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0707
Loa Loa (eye worm) fatty acid synthase 0.0647 0.4994 0.564
Onchocerca volvulus 0.0075 0.0185 0.0075
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0656 0.5067 0.504
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0069 0.0136 0.0109
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0172 0.1006 0.2515
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0069 0.0136 0.0083
Loa Loa (eye worm) hypothetical protein 0.0331 0.2339 0.2609
Mycobacterium ulcerans polyketide synthase 0.0656 0.5067 0.6451
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0101 0.0403 0.0376

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 10 nM Fluorescence Polarization (FP) Based Competitive Assay BINDINGDB. No reference
IC50 (binding) < 100 nM BindingDB_Patents: Fluorescence Polarization (FP) Based Competitive Assay. Binding affinities of the present compounds to XIAP linker-BIR2-BIR3 (residues 120-356), cIAP1-BIR3 (residues 253-363), and cIAP-2 BIR3 (residues 238-349) proteins were determined by fluorescence polarization (FP) based competitive assays. For cIAP-1 BIR3 and cIAP-2 BIR3 assays, a fluorescently labeled Smac mimetic (Smac-2F) was used as the fluorescent probe. The Kd values of Smac-2F to cIAP-1 BIR3 and cIAP-2 BIR3 were determined by monitoring the total fluorescence polarization of mixtures composed with the fluorescent probe at a fixed concentration and proteins with increasing concentrations up to full saturation. Fluorescence polarization values were measured using the Infinite M-1000 plate reader (Tecan U.S., Research Triangle Park, N.C.) in Microfluor 2 96-well, black, round-bottom plates (Thermo Scientific). To each well, 1 nM of SMAC-2F and increasing concentrations of protein were added to a final volume of 125 ul in the assay buffer (100 mM potassium phosphate, pH 7.5). ChEMBL. No reference
IC50 (binding) < 100 nM Fluorescence Polarization (FP) Based Competitive Assay BINDINGDB. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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