3D structures mapped by conservation among orthologs

[ Domain: "Carbonic anhydrase" // Carb_anhydrase ]

 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
CHEMBL20		IC50	=	48.0	nM	222.25	CC(=O)Nc1nnc(S(N)(=O)=O)s1	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL3291012		IC50	=	70.0	nM	437.3	COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL3291013		IC50	=	82.0	nM	452.27	O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL2440436		IC50	=	82.0	nM	285.1	O=P(O)(O)C(Nc1cccc(F)c1)P(=O)(O)O	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL4303669		IC50	=	92.0	nM	290.11	O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL3291007		IC50	=	92.0	nM	376.18	O=[N+]([O-])c1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL55371		IC50	=	309.0	nM	343.21	O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL2440429		IC50	=	319.0	nM	317.17	O=P(O)(O)C(Nc1cccc2ccccc12)P(=O)(O)O	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL3291006		IC50	=	516.0	nM	361.21	COc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL3291005		IC50	=	541.0	nM	345.21	Cc1ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc1	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL3291010		IC50	=	593.0	nM	413.31	O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL3291009		IC50	=	729.0	nM	407.28	O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL560175		IC50	=	780.0	nM	280.32	COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C	Homo sapiens	CHEMBL1059704	single protein format
CHEMBL3291002		IC50	=	898.0	nM	410.08	O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3292805	single protein format
CHEMBL370662		IC50	=	911.0	nM	346.01	O=P(O)(O)C(Nc1cccc(Br)c1)P(=O)(O)O	Homo sapiens	CHEMBL3240048	single protein format
CHEMBL3632844		Ki	=	0.26	nM	352.42	Nc1ccc(C(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1	Homo sapiens	CHEMBL3635736	single protein format
CHEMBL3632826		Ki	=	0.34	nM	333.41	CC(C)(C)OC(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL3635736	single protein format
CHEMBL3632830		Ki	=	0.41	nM	278.29	NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	Homo sapiens	CHEMBL3635736	single protein format
CHEMBL3632836		Ki	=	0.42	nM	397.45	COC(=O)c1ccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)cc1	Homo sapiens	CHEMBL3635736	single protein format
CHEMBL186963		Ki	=	0.47	nM	388.34	NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2	Homo sapiens	CHEMBL1009247	single protein format