Detailed information for compound 402247

Basic information

Technical information
  • TDR Targets ID: 402247
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[( 2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-a mino-3-methylpentanoyl]amino]-4-methylpentano yl]amino]-3-phenylpropanoyl]amino]-5-oxopenta noyl]amino]-3-methylbutanoyl]pyrrolidine-2-ca rbonyl]amino]-3-phenylpropanoyl]amino]-3-hydr oxypropanoyl]amino]-3-methylbutanoic acid
  • MW: 1049.26 | Formula: C53H80N10O12
  • H donors: 11 H acceptors: 12 LogP: 0.82 Rotable bonds: 38
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)Cc1ccccc1)C(C)C)CCC(=O)N)Cc1ccccc1)CC(C)C)N)C
  • InChi: 1S/C53H80N10O12/c1-9-32(8)42(55)51(72)59-36(25-29(2)3)46(67)57-37(26-33-17-12-10-13-18-33)47(68)56-35(22-23-41(54)65)45(66)61-43(30(4)5)52(73)63-24-16-21-40(63)50(71)58-38(27-34-19-14-11-15-20-34)48(69)60-39(28-64)49(70)62-44(31(6)7)53(74)75/h10-15,17-20,29-32,35-40,42-44,64H,9,16,21-28,55H2,1-8H3,(H2,54,65)(H,56,68)(H,57,67)(H,58,71)(H,59,72)(H,60,69)(H,61,66)(H,62,70)(H,74,75)/t32-,35-,36-,37-,38-,39-,40-,42-,43-,44-/m0/s1
  • InChiKey: NPBOTRDPVSWBPZ-KHMFNRNYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methylbutanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butyric acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-keto-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butyric acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens major histocompatibility complex, class I, A 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
Giardia lamblia Cathepsin B precursor 0.0806 0.3093 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0364 0.06 0.06
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Loa Loa (eye worm) hypothetical protein 0.0793 0.3017 0.3017
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Plasmodium falciparum cysteine proteinase falcipain 1 0.0623 0.2057 0.4054
Giardia lamblia Cathepsin B precursor 0.0806 0.3093 1
Onchocerca volvulus 0.0793 0.3017 0.5946
Entamoeba histolytica cysteine proteinase, putative 0.0623 0.2057 0.4054
Onchocerca volvulus Cathepsin L homolog 0.1157 0.5075 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.06 0.06
Loa Loa (eye worm) hypothetical protein 0.0364 0.06 0.06
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Trypanosoma cruzi cruzipain precursor, putative 0.1157 0.5075 0.5075
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Loa Loa (eye worm) hypothetical protein 0.0364 0.06 0.06
Trypanosoma cruzi cysteine peptidase, putative 0.0623 0.2057 0.2057
Plasmodium vivax vivapain-1 0.0623 0.2057 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2029 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Onchocerca volvulus 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.1157 0.5075 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0364 0.06 0.06
Trypanosoma cruzi cysteine peptidase, putative 0.1157 0.5075 0.5075
Brugia malayi Papain family cysteine protease containing protein 0.1157 0.5075 0.5075
Brugia malayi Papain family cysteine protease containing protein 0.0623 0.2057 0.2057
Loa Loa (eye worm) hypothetical protein 0.1157 0.5075 0.5075
Loa Loa (eye worm) cathepsin B 0.0806 0.3093 0.3093
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1157 0.5075 0.5075
Brugia malayi Cathepsin L-like precursor 0.0793 0.3017 0.3017
Loa Loa (eye worm) hypothetical protein 0.0793 0.3017 0.3017
Schistosoma mansoni cathepsin F (C01 family) 0.1157 0.5075 0.5075
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Trypanosoma cruzi cysteine protease, putative 0.0623 0.2057 0.2057
Loa Loa (eye worm) papain family cysteine protease containing protein 0.1157 0.5075 0.5075
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Trypanosoma cruzi cysteine proteinase, putative 0.0623 0.2057 0.2057
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2029 1 1
Echinococcus multilocularis cathepsin L 0.0623 0.2057 0.2057
Echinococcus granulosus cathepsin b 0.2029 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0364 0.06 0.06
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.2029 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Entamoeba histolytica cysteine proteinase 2 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Loa Loa (eye worm) cysteine protease 0.1157 0.5075 0.5075
Echinococcus granulosus cysteine protease 0.0623 0.2057 0.2057
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0793 0.3017 0.5946
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.2029 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0364 0.06 0.06
Entamoeba histolytica cysteine proteinase 1, putative 0.0623 0.2057 0.4054
Entamoeba histolytica cysteine proteinase, putative 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Toxoplasma gondii cathepsin CPL 0.1157 0.5075 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.1157 0.5075 0.5075
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Trypanosoma brucei cysteine peptidase C (CPC) 0.0806 0.3093 0.3432
Loa Loa (eye worm) hypothetical protein 0.2029 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1157 0.5075 0.5075
Plasmodium vivax vivapain-3 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0806 0.3093 0.3093
Onchocerca volvulus 0.1157 0.5075 1
Plasmodium vivax unspecified product 0.0623 0.2057 0.4054
Leishmania major cysteine peptidase A (CPA) 0.1157 0.5075 1
Toxoplasma gondii cathepsin B 0.0806 0.3093 0.6095
Loa Loa (eye worm) ctsf protein 0.1157 0.5075 0.5075
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Onchocerca volvulus Cathepsin L homolog 0.1157 0.5075 1
Trypanosoma cruzi cysteine peptidase, putative 0.1157 0.5075 0.5075
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Onchocerca volvulus 0.1157 0.5075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Plasmodium vivax vivapain-2 0.1157 0.5075 1
Trypanosoma cruzi cysteine proteinase, putative 0.0623 0.2057 0.2057
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.1157 0.5075 0.5075
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1157 0.5075 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1157 0.5075 0.5075
Echinococcus multilocularis cysteine protease 0.1157 0.5075 0.5075
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Brugia malayi Cathepsin L-like precursor 0.0793 0.3017 0.3017
Onchocerca volvulus 0.1157 0.5075 1
Entamoeba histolytica cysteine proteinase, putative 0.1157 0.5075 1
Entamoeba histolytica cysteine proteinase, putative 0.0793 0.3017 0.5946
Echinococcus granulosus cathepsin l1 0.0793 0.3017 0.3017
Trypanosoma cruzi cysteine peptidase, putative 0.1157 0.5075 0.5075
Entamoeba histolytica cysteine protease, putative 0.1157 0.5075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Loa Loa (eye worm) fibroinase 0.1157 0.5075 0.5075
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0806 0.3093 0.3093
Entamoeba histolytica cysteine proteinase, putative 0.1157 0.5075 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Onchocerca volvulus 0.1157 0.5075 1
Brugia malayi cathepsin L-like precursor 0.0793 0.3017 0.3017
Entamoeba histolytica cysteine proteinase, putative 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Echinococcus multilocularis cysteine protease 0.1157 0.5075 0.5075
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0793 0.3017 0.3017
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0364 0.06 0.06
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0793 0.3017 0.5946
Brugia malayi Cathepsin L-like precursor 0.0364 0.06 0.06
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Plasmodium vivax vivapain-2 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0623 0.2057 0.4054
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.2029 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0623 0.2057 0.2057
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0623 0.2057 0.2057
Echinococcus granulosus cathepsin b 0.2029 1 1
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Giardia lamblia Cathepsin B precursor 0.0806 0.3093 1
Loa Loa (eye worm) hypothetical protein 0.0793 0.3017 0.3017
Plasmodium falciparum cysteine proteinase falcipain 2b 0.1157 0.5075 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0623 0.2057 0.2057
Onchocerca volvulus 0.1157 0.5075 1
Echinococcus granulosus cathepsin l1 0.1157 0.5075 0.5075
Brugia malayi Papain family cysteine protease containing protein 0.0623 0.2057 0.2057
Echinococcus multilocularis cathepsin L cysteine protease 0.1157 0.5075 0.5075
Brugia malayi Cathepsin L-like cysteine proteinase 0.0793 0.3017 0.3017
Plasmodium vivax unspecified product 0.0364 0.06 0.1182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Echinococcus multilocularis cathepsin b 0.2029 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.1157 0.5075 0.5075
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Trypanosoma cruzi cysteine peptidase, putative 0.1157 0.5075 0.5075
Echinococcus granulosus cathepsin L 0.0623 0.2057 0.2057
Echinococcus multilocularis cathepsin b 0.2029 1 1
Leishmania major cathepsin L-like protease 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0806 0.3093 0.6095
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0623 0.2057 0.4054
Onchocerca volvulus Cathepsin F homolog 0.1157 0.5075 1
Schistosoma mansoni cathepsin s 0.0364 0.06 0.06
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0623 0.2057 0.2057
Echinococcus granulosus cathepsin l cysteine peptidase 0.1157 0.5075 0.5075
Echinococcus granulosus cathepsin L cysteine protease 0.0623 0.2057 0.2057
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Onchocerca volvulus 0.1157 0.5075 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.1157 0.5075 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1157 0.5075 1
Schistosoma mansoni cathepsin F (C01 family) 0.0793 0.3017 0.3017
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054
Brugia malayi Cathepsin L-like precursor 0.1157 0.5075 0.5075
Entamoeba histolytica cysteine proteinase, putative 0.0623 0.2057 0.4054
Entamoeba histolytica cysteine protease, putative 0.0623 0.2057 0.4054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.699 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121
Log IC50 (binding) = 8.699 MHC class I HLA-A*0201 binding affinity assayed by based inhibition of binding of a radiolabeled standard peptide (FLPSDYFPSV) ChEMBL. 11606121

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.