Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50030538' 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)) | BDBM50030538
(CHEMBL3344497 | US9566312, Compound 2.5.18)Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)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/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/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 | 3.90 | 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)) | BDBM50030538
(CHEMBL3344497 | US9566312, Compound 2.5.18)Show SMILES [H][C@@]1([C@H](C)CN2CCC(F)(F)C2)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/C66H116F2N12O12/c1-25-27-28-41(13)54(81)53-58(85)71-46(26-2)61(88)73(18)45(17)60(87)78(23)52(42(14)34-80-30-29-66(67,68)35-80)57(84)72-50(39(9)10)64(91)74(19)47(31-36(3)4)56(83)69-43(15)55(82)70-44(16)59(86)75(20)48(32-37(5)6)62(89)76(21)49(33-38(7)8)63(90)77(22)51(40(11)12)65(92)79(53)24/h25,27,36-54,81H,26,28-35H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-/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 | 4 | 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 | |