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
CHEMBL4864797		IC50	=	0.0	nM	332.33	NS(=O)(=O)c1ccc(C(=O)N[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	Homo sapiens	CHEMBL4822377	single protein format
CHEMBL4105008		IC50	=	0.15	nM	469.98	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2Cl)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL218490		IC50	=	0.18	nM	324.45	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL657920	single protein format
CHEMBL4100496		IC50	=	0.19	nM	469.98	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL4081323		IC50	=	0.287	nM	369.47	O=C(CSC(=S)NN1CCOCC1)NCc1ccc2c(c1)OCO2	Homo sapiens	CHEMBL4041637	single protein format
CHEMBL18		IC50	=	0.3	nM	258.32	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	Homo sapiens	CHEMBL2394010	cell-based format
CHEMBL4099344		IC50	=	0.338	nM	385.54	O=C(CSC(=S)NN1CCSCC1)NCc1ccc2c(c1)OCO2	Homo sapiens	CHEMBL4041637	single protein format
CHEMBL4073678		IC50	=	0.34	nM	480.53	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL4097972		IC50	=	0.39	nM	504.42	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL4533252		IC50	=	0.4	nM	389.43	COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1	Homo sapiens	CHEMBL4602752	single protein format
CHEMBL4075535		IC50	=	0.41	nM	514.43	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL4633178		IC50	=	0.46	nM	374.39	NS(=O)(=O)c1ccc(N2C(=O)CC/C2=C\C(=O)c2cccc(F)c2)cc1	Homo sapiens	CHEMBL4602752	single protein format
CHEMBL4644942		IC50	=	0.46	nM	435.85	NS(=O)(=O)c1ccc(N2C(=O)CC/C2=C\C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	Homo sapiens	CHEMBL4602752	single protein format
CHEMBL4072122		IC50	=	0.47	nM	480.53	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL4064130		IC50	=	0.53	nM	469.98	O=C(CSc1nnc(Nc2ccccc2)s1)N/N=C/c1ccc(-c2cccc(Cl)c2)o1	Homo sapiens	CHEMBL4035707	cell membrane format
CHEMBL417975		IC50	=	0.54	nM	338.48	CC(C)CN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL657920	single protein format
CHEMBL4062231		IC50	=	0.622	nM	382.51	CN1CCN(NC(=S)SCC(=O)NCc2ccc3c(c2)OCO3)CC1	Homo sapiens	CHEMBL4041637	single protein format
CHEMBL4089189		IC50	=	0.651	nM	367.5	O=C(CSC(=S)NN1CCCCC1)NCc1ccc2c(c1)OCO2	Homo sapiens	CHEMBL4041637	single protein format
CHEMBL69114		IC50	=	0.7	nM	376.48	CN(C)Cc1cc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)ccc1O	Homo sapiens	CHEMBL657920	single protein format
CHEMBL4090426		IC50	=	0.799	nM	489.58	O=C(CSC(=S)NN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NCc1ccc2c(c1)OCO2	Homo sapiens	CHEMBL4041637	single protein format