3D structures mapped by conservation among orthologs

[ Domain: "7-bladed" // Peptidase_S9_N ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 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
CHEMBL302654		IC50	=	0.42	nM	354.45	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL65284		IC50	=	0.45	nM	368.48	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL291393		IC50	=	0.46	nM	386.52	O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL22766		IC50	=	0.5	nM	366.46	O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1	Homo sapiens	CHEMBL765792	assay format
CHEMBL63745		IC50	=	0.52	nM	365.48	N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL294367		IC50	=	0.55	nM	383.52	N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL65512		IC50	=	0.85	nM	404.56	O=C[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL4758377		IC50	=	1.0	nM	516.31	N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2I)n1	Homo sapiens	CHEMBL4714148	single protein format
CHEMBL4746891		IC50	=	1.0	nM	491.37	N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CSc2ccc(Cl)c(Cl)c2)n1	Homo sapiens	CHEMBL4714148	single protein format
CHEMBL4762591		IC50	=	1.0	nM	459.31	N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2Cl)n1	Homo sapiens	CHEMBL4714148	single protein format
CHEMBL65338		IC50	=	1.0	nM	372.49	O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL66088		IC50	=	1.1	nM	369.49	N#C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL79993		IC50	=	1.1	nM	330.38	O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1	Homo sapiens	CHEMBL765791	assay format
CHEMBL62580		IC50	=	1.2	nM	351.45	N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1	Homo sapiens	CHEMBL765791	assay format
CHEMBL2333024		IC50	=	1.3	nM	319.17	CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O	Homo sapiens	CHEMBL2346128	single protein format
CHEMBL4464623		IC50	=	1.3	nM	319.17	CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O	Homo sapiens	CHEMBL4336748	single protein format
CHEMBL1243373		IC50	=	1.8	nM	326.16	O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12	Homo sapiens	CHEMBL2346128	single protein format
CHEMBL2333023		IC50	=	1.8	nM	277.09	O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1	Homo sapiens	CHEMBL2346128	single protein format
CHEMBL515482		IC50	=	2.0	nM	394.47	CC(=O)c1cc(OCCc2ccccc2)c(=O)n2c1CC[C@H]2C(=O)N1CCCC1	Homo sapiens	CHEMBL982997	assay format
CHEMBL1086968		IC50	=	2.0	nM	384.55	O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1c1ccccc1)N1CCSC1	Homo sapiens	CHEMBL982997	assay format