Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50030535' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Peptidyl-prolyl cis-trans isomerase A
(Homo sapiens (Human)) | BDBM50030535
(CHEMBL3344499 | US9566312, Compound 2.5.26)Show SMILES [H][C@@]1([C@H](C)CN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C68H119N13O12/c1-25-27-28-43(13)57(82)56-61(86)72-49(26-2)64(89)74(18)47(17)63(88)79(23)55(44(14)37-81-31-29-48(36-69)30-32-81)60(85)73-53(41(9)10)67(92)75(19)50(33-38(3)4)59(84)70-45(15)58(83)71-46(16)62(87)76(20)51(34-39(5)6)65(90)77(21)52(35-40(7)8)66(91)78(22)54(42(11)12)68(93)80(56)24/h25,27,38-57,82H,26,28-35,37H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| US Patent
| n/a | n/a | n/a | 1.30 | n/a | n/a | n/a | 7.4 | n/a |
Novartis AG
US Patent
| Assay Description Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin pro... |
US Patent US9566312 (2017)
BindingDB Entry DOI: 10.7270/Q2K939J1 |
More data for this Ligand-Target Pair | |
Peptidyl-prolyl cis-trans isomerase A
(Homo sapiens (Human)) | BDBM50030535
(CHEMBL3344499 | US9566312, Compound 2.5.26)Show SMILES [H][C@@]1([C@H](C)CN2CCC(CC2)C#N)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r| Show InChI InChI=1S/C68H119N13O12/c1-25-27-28-43(13)57(82)56-61(86)72-49(26-2)64(89)74(18)47(17)63(88)79(23)55(44(14)37-81-31-29-48(36-69)30-32-81)60(85)73-53(41(9)10)67(92)75(19)50(33-38(3)4)59(84)70-45(15)58(83)71-46(16)62(87)76(20)51(34-39(5)6)65(90)77(21)52(35-40(7)8)66(91)78(22)54(42(11)12)68(93)80(56)24/h25,27,38-57,82H,26,28-35,37H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a |
Novartis Institutes for Biomedical Research
Curated by ChEMBL
| Assay Description Binding affinity to human cyclophilin A by surface plasmon resonance method |
J Med Chem 57: 8503-16 (2014)
Article DOI: 10.1021/jm500862r BindingDB Entry DOI: 10.7270/Q2HM5B1Z |
More data for this Ligand-Target Pair | |