3D structures mapped by conservation among orthologs

[ Domain: "Creatinase/aminopeptidase" // Peptidase_M24 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL4079583		IC50	=	100.0	nM	397.48	COc1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1	Homo sapiens	CHEMBL4053556	single protein format
CHEMBL2392772		IC50	=	360.0	nM	483.33	Cc1nc(-c2ccccn2)nc(NC2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL352943		IC50	=	370.0	nM	346.5	CCSCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12	Homo sapiens	CHEMBL715020	single protein format
CHEMBL327579		IC50	=	400.0	nM	320.37	CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1	Homo sapiens	CHEMBL4053556	single protein format
CHEMBL2392900		IC50	=	600.0	nM	560.12	Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL2392893		IC50	=	600.0	nM	480.02	Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCNCC2)c2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL256279		IC50	=	700.0	nM	584.8	CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)C)C(=O)NC1	Homo sapiens	CHEMBL4053556	single protein format
CHEMBL4078211		IC50	=	700.0	nM	498.62	CO[C@@H](C(=O)N[C@H]1CC[C@@H](OC(=O)C2CCCCC2)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C	Homo sapiens	CHEMBL4053556	single protein format
CHEMBL2392899		IC50	=	800.0	nM	516.07	Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCNCC2)c2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL2392898		IC50	=	800.0	nM	524.11	Cc1nc(-c2ccccn2)nc(NC[C@H](NCCCCN2CCN(CCO)CC2)c2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL2392891		IC50	=	800.0	nM	524.07	Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL472879		IC50	=	860.0	nM	324.81	Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL2392771		IC50	=	1000.0	nM	408.81	Cc1nc(-c2ccccn2)nc(NCCNc2cccc(C(F)(F)F)n2)c1Cl	Homo sapiens	CHEMBL2394384	assay format
CHEMBL3337748		IC50	=	1000.0	nM	178.62	C=C1Cc2cc(Cl)ccc2C1=O	Homo sapiens	CHEMBL3384241	assay format
CHEMBL271696		Ki	=	10.0	nM	285.3	CN(C)c1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1	Homo sapiens	CHEMBL951176	single protein format
CHEMBL257930		Ki	=	1000.0	nM	301.37	CN(C)c1ccc(/C=C/C=C2C(=O)NC(=S)NC2=O)cc1	Homo sapiens	CHEMBL951176	single protein format