3D structures mapped by conservation among orthologs

[ Domain: "Carbonic anhydrase" // Carb_anhydrase ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 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
CHEMBL71611		Ki	=	0.7	nM	387.83	Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl	Homo sapiens	CHEMBL1211832	single protein format
CHEMBL220491		Ki	=	11.0	nM	383.52	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL2446190	single protein format
CHEMBL78755		Ki	=	11.0	nM	369.42	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL3101062	single protein format
CHEMBL4754146		Ki	=	15.4	nM	370.22	NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3Cl)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL4788629		Ki	=	16.2	nM	346.32	NS(=O)(=O)c1cccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL4460034		Ki	=	16.4	nM	335.77	NS(=O)(=O)c1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL4799997		Ki	=	17.0	nM	353.35	NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3F)C2=O)cc1	Homo sapiens	CHEMBL4736957	assay format
CHEMBL20		Ki	=	17.0	nM	222.25	CC(=O)Nc1nnc(S(N)(=O)=O)s1	Homo sapiens	CHEMBL1048396	single protein format
CHEMBL4755773		Ki	=	17.0	nM	326.34	N#Cc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL218490		Ki	=	18.0	nM	324.45	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL2446190	single protein format
CHEMBL4791033		Ki	=	18.4	nM	307.36	NS(=O)(=O)c1cccc(-c2nnc(-c3cccs3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL19		Ki	=	19.0	nM	236.28	CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C	Homo sapiens	CHEMBL1799009	single protein format
CHEMBL4787403		Ki	=	19.1	nM	346.32	NS(=O)(=O)c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL352535		Ki	=	21.0	nM	404.87	Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]	Homo sapiens	CHEMBL1211832	single protein format
CHEMBL17		Ki	=	23.0	nM	305.16	NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1	Homo sapiens	CHEMBL1799009	single protein format
CHEMBL4762313		Ki	=	30.9	nM	301.33	NS(=O)(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL4747504		Ki	=	31.4	nM	361.38	COc1ccc(OC)c(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL21		Ki	=	32.0	nM	172.21	Nc1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL1048396	single protein format
CHEMBL4798581		Ki	=	36.7	nM	361.38	COc1ccc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c(OC)c1	Homo sapiens	CHEMBL4714273	single protein format
CHEMBL3099282		Ki	=	38.0	nM	370.41	Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1	Homo sapiens	CHEMBL3101062	single protein format