Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50030541' 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)) | BDBM50030541
(CHEMBL3344496 | US9566312, Compound 2.5.21)Show SMILES [H][C@@]1([C@H](C)CN2CCCOCC2)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/C67H120N12O13/c1-25-27-29-43(13)56(80)55-60(84)70-48(26-2)63(87)72(18)47(17)62(86)77(23)54(44(14)37-79-30-28-32-92-33-31-79)59(83)71-52(41(9)10)66(90)73(19)49(34-38(3)4)58(82)68-45(15)57(81)69-46(16)61(85)74(20)50(35-39(5)6)64(88)75(21)51(36-40(7)8)65(89)76(22)53(42(11)12)67(91)78(55)24/h25,27,38-56,80H,26,28-37H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/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 | 1.90 | 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)) | BDBM50030541
(CHEMBL3344496 | US9566312, Compound 2.5.21)Show SMILES [H][C@@]1([C@H](C)CN2CCCOCC2)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/C67H120N12O13/c1-25-27-29-43(13)56(80)55-60(84)70-48(26-2)63(87)72(18)47(17)62(86)77(23)54(44(14)37-79-30-28-32-92-33-31-79)59(83)71-52(41(9)10)66(90)73(19)49(34-38(3)4)58(82)68-45(15)57(81)69-46(16)61(85)74(20)50(35-39(5)6)64(88)75(21)51(36-40(7)8)65(89)76(22)53(42(11)12)67(91)78(55)24/h25,27,38-56,80H,26,28-37H2,1-24H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b27-25+/t43-,44-,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-/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 | 1.90 | 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 | |