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
CHEMBL179559		IC50	=	0.12	nM	404.3	NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL4473329		IC50	=	0.3	nM	365.44	COc1ccccc1C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL1370332		IC50	=	0.47	nM	365.44	COc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL2298035		IC50	=	0.48	nM	380.41	NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL2336905		IC50	=	0.48	nM	469.55	Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(N)(=O)=O	Homo sapiens	CHEMBL2344100	single protein format
CHEMBL18		IC50	=	0.99	nM	258.32	CCOc1ccc2nc(S(N)(=O)=O)sc2c1	Homo sapiens	CHEMBL2394009	single protein format
CHEMBL2392423		IC50	=	2.86	nM	335.41	NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1	Homo sapiens	CHEMBL2394009	single protein format
CHEMBL2392424		IC50	=	3.11	nM	426.43	NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1	Homo sapiens	CHEMBL2394009	single protein format
CHEMBL2336906		IC50	=	3.3	nM	469.55	Cc1cc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)ccc1S(N)(=O)=O	Homo sapiens	CHEMBL2344100	single protein format
CHEMBL3290513		IC50	=	3.42	nM	369.86	NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL2298033		IC50	=	4.14	nM	369.86	NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL4790443		IC50	=	4.2	nM	352.39	Cc1ccc(N(CC(C)F)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	Homo sapiens	CHEMBL4668079	single protein format
CHEMBL3237495		IC50	=	4.42	nM	404.3	NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1	Homo sapiens	CHEMBL4369236	single protein format
CHEMBL2392425		IC50	=	4.53	nM	454.33	NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1	Homo sapiens	CHEMBL2394009	single protein format
CHEMBL5199602		IC50	=	5.2	nM	366.42	Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21	Homo sapiens	CHEMBL5104299	single protein format
CHEMBL5195955		IC50	=	6.6	nM	288.33	Cn1c(-c2ccccn2)nc2cc(S(N)(=O)=O)ccc21	Homo sapiens	CHEMBL5104299	single protein format
CHEMBL4103517		IC50	=	7.0	nM	582.66	COc1ccc(/C=C/C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c(OC)c1	Homo sapiens	CHEMBL4029564	single protein format
CHEMBL5266234		IC50	=	7.0	nM	430.44	CO[C@@H]1O[C@H](Cn2cc(COc3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O	Homo sapiens	CHEMBL5242703	single protein format
CHEMBL1387347		IC50	=	10.42	nM	389.26	NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)c(Cl)cc1Cl	Homo sapiens	CHEMBL2394009	single protein format
CHEMBL2392426		IC50	=	14.95	nM	422.47	Cc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1	Homo sapiens	CHEMBL2394009	single protein format