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	=	357.0	nM	222.25	CC(=O)Nc1nnc(S(N)(=O)=O)s1	Homo sapiens	CHEMBL1953733	single protein format
CHEMBL4095957		Ki	=	0.19	nM	424.48	NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c2ccccc2)cc1	Homo sapiens	CHEMBL4015665	single protein format
CHEMBL4470319		Ki	=	0.2	nM	549.51	NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1	Homo sapiens	CHEMBL4353554	single protein format
CHEMBL5434405		Ki	=	0.2	nM	519.55	CC(=O)OC[C@H]1O[C@@H](Sc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	Homo sapiens	CHEMBL5335410	single protein format
CHEMBL4100218		Ki	=	0.2	nM	424.48	NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccccc2)cc1	Homo sapiens	CHEMBL4015665	single protein format
CHEMBL4068642		Ki	=	0.21	nM	424.48	NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3[C@H]2c2ccccc2)cc1	Homo sapiens	CHEMBL4015665	single protein format
CHEMBL406		Ki	=	0.23	nM	365.84	CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	Homo sapiens	CHEMBL1029736	single protein format
CHEMBL4171524		Ki	=	0.24	nM	318.3	NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1	Homo sapiens	CHEMBL4149855	single protein format
CHEMBL3752046		Ki	=	0.24	nM	318.37	COC(=O)[C@@H](NS(=O)(=O)NCc1ccc(F)cc1)C(C)C	Homo sapiens	CHEMBL3755043	single protein format
CHEMBL273977		Ki	=	0.24	nM	201.22	O=S(=O)([O-])NC1CCCCC1.[Na+]	Homo sapiens	CHEMBL3755043	single protein format
CHEMBL4175369		Ki	=	0.25	nM	274.2	C#CC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149855	single protein format
CHEMBL4799997		Ki	=	0.25	nM	353.35	NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3F)C2=O)cc1	Homo sapiens	CHEMBL4736954	assay format
CHEMBL4164747		Ki	=	0.27	nM	276.22	C=CC[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149855	single protein format
CHEMBL3752852		Ki	=	0.27	nM	238.31	COC(=O)CCNS(=O)(=O)NCC(C)C	Homo sapiens	CHEMBL3755043	single protein format
CHEMBL3752328		Ki	=	0.28	nM	366.41	COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccc(F)cc1	Homo sapiens	CHEMBL3755043	single protein format
CHEMBL4165154		Ki	=	0.28	nM	278.24	CC(C)[Se]c1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4149855	single protein format
CHEMBL5288797		Ki	=	0.28	nM	433.44	NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(O)cc2O3)c([N+](=O)[O-])c1	Homo sapiens	CHEMBL5246553	single protein format
CHEMBL4453207		Ki	=	0.3	nM	404.95	COc1ccc([Te]Cc2ccc(S(N)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL4813210	single protein format
CHEMBL3754185		Ki	=	0.3	nM	266.36	CCCCCCNS(=O)(=O)NCCC(=O)OC	Homo sapiens	CHEMBL3755043	single protein format
CHEMBL5433200		Ki	=	0.3	nM	551.55	CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	Homo sapiens	CHEMBL5335410	single protein format