Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Peptidyl-prolyl cis-trans isomerase A' and Ligand = 'BDBM50030542'   

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))	BDBM50030542 (CHEMBL3344495 | US9566312, Compound 2.5.2) Show SMILES [H][C@@]1([C@H](C)CN2CCOCC2)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/C66H118N12O13/c1-25-27-28-42(13)55(79)54-59(83)69-47(26-2)62(86)71(18)46(17)61(85)76(23)53(43(14)36-78-29-31-91-32-30-78)58(82)70-51(40(9)10)65(89)72(19)48(33-37(3)4)57(81)67-44(15)56(80)68-45(16)60(84)73(20)49(34-38(5)6)63(87)74(21)50(35-39(7)8)64(88)75(22)52(41(11)12)66(90)77(54)24/h25,27,37-55,79H,26,28-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/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	4.30	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))	BDBM50030542 (CHEMBL3344495 | US9566312, Compound 2.5.2) Show SMILES [H][C@@]1([C@H](C)CN2CCOCC2)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/C66H118N12O13/c1-25-27-28-42(13)55(79)54-59(83)69-47(26-2)62(86)71(18)46(17)61(85)76(23)53(43(14)36-78-29-31-91-32-30-78)58(82)70-51(40(9)10)65(89)72(19)48(33-37(3)4)57(81)67-44(15)56(80)68-45(16)60(84)73(20)49(34-38(5)6)63(87)74(21)50(35-39(7)8)64(88)75(22)52(41(11)12)66(90)77(54)24/h25,27,37-55,79H,26,28-36H2,1-24H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b27-25+/t42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-/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	3.10	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