Detailed information for compound 1759611

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@@H](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-FIMSWPKWSA-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 X-linked inhibitor of apoptosis, E3 ubiquitin protein ligase Starlite/ChEMBL References
Homo sapiens baculoviral IAP repeat containing 3 Starlite/ChEMBL References
Homo sapiens baculoviral IAP repeat containing 2 Starlite/ChEMBL 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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0434 0.3201 0.402
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0247 0.1636 1
Echinococcus granulosus AMP dependent ligase 0.0066 0.0114 0.008
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0069 0.0136 0.0266
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0697 0.5409 0.6897
Brugia malayi hypothetical protein 0.0075 0.0185 0.0131
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0155 0.0856 0.2119
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0066 0.0114 0.008
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0228 0.147 0.374
Chlamydia trachomatis 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
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0165 0.0941 0.1076
Loa Loa (eye worm) fatty acid synthase 0.0647 0.4994 0.564
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0172 0.1006 0.262
Mycobacterium ulcerans polyketide synthase MbtC 0.0165 0.0941 0.1076
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0332 0.2342 0.4207
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0351 0.2506 0.6527
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0528 0.3991 0.5049
Brugia malayi Phosphopantetheine attachment site family protein 0.0066 0.0114 0.0061
Loa Loa (eye worm) hypothetical protein 0.0163 0.093 0.1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0069 0.0136 0.0707
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0956 0.7589 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0331 0.2339 0.3033
Treponema pallidum acyl carrier protein 0.0066 0.0114 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0697 0.5409 0.6897
Mycobacterium ulcerans polyketide synthase Pks13 0.098 0.7792 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0136 0.0042
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0165 0.0941 0.1561
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0069 0.0136 0.0094
Toxoplasma gondii type I fatty acid synthase, putative 0.0697 0.5409 1
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0202 0.1252 0.1481
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.051 0.3839 0.3806
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0528 0.3991 0.5049
Onchocerca volvulus Deterin homolog 0.0163 0.093 0.087
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0165 0.0941 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0185 0.0149
Schistosoma mansoni acyl carrier protein 0.0066 0.0114 0.008
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0636 0.4898 0.6231
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0434 0.3201 0.402
Loa Loa (eye worm) hypothetical protein 0.0101 0.0403 0.0398
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0226 0.1452 0.1742
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0069 0.0136 0.0109
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0172 0.1006 0.2515
Schistosoma mansoni caspase-7 (C14 family) 0.0075 0.0185 0.0173
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0656 0.5067 0.6451
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0069 0.0136 0.0083
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0165 0.0941 0.0891
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0172 0.1006 0.2515
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0069 0.0136 0.0266
Onchocerca volvulus Fatty acid synthase homolog 0.1183 0.9489 1
Toxoplasma gondii type I fatty acid synthase 0.0101 0.0403 0.0545
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0163 0.093 0.1163
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0172 0.1006 0.262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Echinococcus granulosus inhibitor of apoptosis protein 0.0163 0.093 0.1163
Loa Loa (eye worm) hypothetical protein 0.1102 0.8813 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0492 0.3689 0.9604
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0956 0.7589 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0697 0.5409 0.6897
Mycobacterium tuberculosis Hypothetical protein 0.0198 0.1218 0.1437
Onchocerca volvulus 0.0613 0.4705 0.4897
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0426 0.3132 0.5699
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0217
Schistosoma mansoni methyltransferase-related 0.0198 0.1218 0.1544
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0066 0.0114 0.0069
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.093 0.0881
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0446 0.3308 0.3271
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0101 0.0403 0.0376
Leishmania major acyl carrier protein, putative 0.0066 0.0114 0.0518
Onchocerca volvulus 0.0163 0.093 0.087
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0697 0.5409 0.6897
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0165 0.0941 0.1177
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0069 0.0136 0.0355
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0471 0.3515 0.443
Onchocerca volvulus 0.0075 0.0185 0.0075
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0165 0.0941 0.9315
Mycobacterium ulcerans polyketide synthase 0.0697 0.5409 0.6897
Trichomonas vaginalis PIKK family atypical protein kinase 0.0059 0.0054 0.0141
Echinococcus multilocularis caspase 2 0.0075 0.0185 0.0173
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0547 0.4149 0.5255
Trypanosoma brucei Acyl carrier protein, mitochondrial 0.0066 0.0114 0.0633
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0656 0.5067 0.504
Onchocerca volvulus 0.1142 0.9147 0.9635
Mycobacterium ulcerans polyketide synthase Pks9 0.0434 0.3201 0.402
Leishmania major hypothetical protein, conserved 0.0198 0.1218 1
Loa Loa (eye worm) acyl carrier protein 0.0066 0.0114 0.0069
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0165 0.0941 0.762
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0069 0.0136 0.0042
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0094 0.0348 0.2822
Giardia lamblia Methyltransferase like 2 0.0198 0.1218 0.7353
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0101 0.0403 0.0376
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0165 0.0941 0.1177
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0121 0.0577 0.3307
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0697 0.5409 0.6897
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0069 0.0136 0.0109
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0172 0.1006 0.262
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0069 0.0136 0.0109
Mycobacterium tuberculosis Polyketide synthase Pks13 0.098 0.7792 1
Loa Loa (eye worm) acyl carrier protein 0.0302 0.2091 0.2326
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0265 0.1786 0.2177
Echinococcus multilocularis Zinc finger, PHD finger 0.0069 0.0136 0.0109
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0066 0.0114 0.0159
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0956 0.7589 1
Echinococcus granulosus acyl carrier protein mitochondrial 0.0066 0.0114 0.008
Brugia malayi Cell death protein 3 precursor 0.0075 0.0185 0.0131
Echinococcus multilocularis apoptotic protease activating factor 1 0.0075 0.0185 0.0173
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0114 0.0061
Brugia malayi AMP-binding enzyme family protein 0.0613 0.4705 0.4676
Loa Loa (eye worm) hypothetical protein 0.0331 0.2339 0.2609
Echinococcus granulosus NADH dehydrogenase 0.0066 0.0114 0.008
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0331 0.2339 0.2297
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0656 0.5067 0.6451
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0069 0.0136 0.0109
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0656 0.5067 0.6451
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0163 0.093 0.1163
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0163 0.093 0.1163
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0172 0.1006 1
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0217
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0613 0.4705 0.598
Echinococcus multilocularis AMP dependent ligase 0.0066 0.0114 0.008
Echinococcus granulosus caspase 2 0.0075 0.0185 0.0173
Loa Loa (eye worm) phosphatidylinositol 3 0.0853 0.6719 0.761
Echinococcus granulosus apoptotic protease activating factor 1 0.0075 0.0185 0.0173
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0373 0.269 0.3355
Toxoplasma gondii type I fatty acid synthase, putative 0.0467 0.348 0.6355
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.051 0.3839 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0066 0.0114 0.0159
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0707
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0351 0.2506 0.6527
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0528 0.3991 0.5049
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.051 0.3839 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.093 0.1
Mycobacterium ulcerans thioesterase TesA 0.0547 0.4149 0.5255
Brugia malayi AMP-binding enzyme family protein 0.0202 0.1252 0.1204
Loa Loa (eye worm) phosphatidylinositol 3 0.0155 0.0856 0.0916
Brugia malayi Methyltransferase-like protein 4 0.0198 0.1218 0.117
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0163 0.093 0.0881
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0165 0.0941 0.2342
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0656 0.5067 0.6451
Loa Loa (eye worm) hypothetical protein 0.0368 0.2645 0.2958
Loa Loa (eye worm) hypothetical protein 0.0075 0.0185 0.0149
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0206 0.1288 0.1529
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0172 0.1006 0.0957
Schistosoma mansoni hypothetical protein 0.0066 0.0114 0.008
Mycobacterium ulcerans polyketide synthase 0.0656 0.5067 0.6451
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.051 0.3839 1
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0069 0.0136 0.0217
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0172 0.1006 0.1263
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0406 0.297 0.7703
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0165 0.0941 0.1177
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.051 0.3839 1
Onchocerca volvulus Cell death protein 3 homolog 0.0075 0.0185 0.0075
Loa Loa (eye worm) hypothetical protein 0.0101 0.0403 0.0398
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0066 0.0114 0.0061
Mycobacterium leprae Probable polyketide synthase Pks1 0.0697 0.5409 0.6897
Mycobacterium leprae Polyketide synthase Pks13 0.098 0.7792 1
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0101 0.0403 0.0376
Schistosoma mansoni hypothetical protein 0.0075 0.0185 0.0173
Mycobacterium tuberculosis Conserved protein 0.0198 0.1218 0.1437
Loa Loa (eye worm) hypothetical protein 0.0179 0.1058 0.1146
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0101 0.0403 0.0376
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0165 0.0941 0.1076
Mycobacterium tuberculosis Probable thioesterase TesA 0.0547 0.4149 0.5255
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.016 0.0904 0.1028
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0165 0.0941 0.1012
Entamoeba histolytica acyl-CoA synthetase, putative 0.0066 0.0114 0.0159
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0069 0.0136 0.0355
Echinococcus multilocularis inhibitor of apoptosis protein 0.0163 0.093 0.1163
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0613 0.4705 0.531
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0536 0.4063 0.5143
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0172 0.1006 0.2515
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0697 0.5409 0.6897
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0165 0.0941 1
Mycobacterium ulcerans polyketide synthase MbtD 0.0202 0.1252 0.1481
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0101 0.0403 0.0376
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0069 0.0136 0.0109
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.051 0.3839 1
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0069 0.0136 0.0217
Mycobacterium ulcerans fatty acid synthase Fas 0.0206 0.1288 0.1529
Echinococcus multilocularis NADH dehydrogenase 0.0066 0.0114 0.008
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0697 0.5409 0.6897
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0165 0.0941 0.2342
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0636 0.4898 0.6231
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0069 0.0136 0.0864
Plasmodium vivax hypothetical protein, conserved 0.0094 0.0348 0.2822
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0656 0.5067 0.6451
Schistosoma mansoni hypothetical protein 0.0163 0.093 0.1163
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0331 0.2339 0.3033
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0069 0.0136 0.0355
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0656 0.5067 0.6451
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.051 0.3839 1
Mycobacterium ulcerans thioesterase 0.0547 0.4149 0.5255
Schistosoma mansoni inhibitor of apoptosis protein 0.0163 0.093 0.1163
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.098 0.7792 1
Trichomonas vaginalis conserved hypothetical protein 0.0198 0.1218 0.3171
Mycobacterium ulcerans Type I modular polyketide synthase 0.0656 0.5067 0.6451
Entamoeba histolytica hypothetical protein 0.0406 0.297 0.7703
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0165 0.0941 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.4 nM Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F ChEMBL. 23651223
IC50 (binding) = 28.4 nM Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F ChEMBL. 23651223
IC50 (functional) = 35 nM Cytotoxicity against human SKOV3 cells assessed as growth inhibition by WST8 assay ChEMBL. 23651223
IC50 (binding) = 39.5 nM Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F ChEMBL. 23651223
Ki (binding) = 0.7 nM Binding affinity to XIAP linker BIR2-BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-1F ChEMBL. 23651223
Ki (binding) = 4.9 nM Binding affinity to cIAP1 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F ChEMBL. 23651223
Ki (binding) = 9.9 nM Binding affinity to cIAP2 BIR3 domain (unknown origin) after 3 hrs by competitive fluorescence polarization assay in presence of Smac-2F ChEMBL. 23651223

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23651223

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

1 literature reference was collected for this gene.

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