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
CHEMBL5195955		IC50	=	9.9	nM	288.33	Cn1c(-c2ccccn2)nc2cc(S(N)(=O)=O)ccc21	Homo sapiens	CHEMBL5104300	single protein format
CHEMBL5199602		IC50	=	10.2	nM	366.42	Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2cc(S(N)(=O)=O)ccc21	Homo sapiens	CHEMBL5104300	single protein format
CHEMBL20		IC50	=	61.0	nM	222.25	CC(=O)Nc1nnc(S(N)(=O)=O)s1	Homo sapiens	CHEMBL3240047	single protein format
CHEMBL3291002		IC50	=	62.0	nM	410.08	O=P(O)(O)C(NS(=O)(=O)c1ccc(Br)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3292804	single protein format
CHEMBL3291013		IC50	=	65.0	nM	452.27	O=[N+]([O-])c1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL3292804	single protein format
CHEMBL3291012		IC50	=	76.0	nM	437.3	COc1ccc(-c2ccc(S(=O)(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1	Homo sapiens	CHEMBL3292804	single protein format
CHEMBL2440438		IC50	=	78.0	nM	283.11	O=P(O)(O)C(Nc1ccc(O)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3240047	single protein format
CHEMBL3291010		IC50	=	87.0	nM	413.31	O=P(O)(O)C(NS(=O)(=O)c1ccc(-c2cccs2)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3292804	single protein format
CHEMBL450938		IC50	=	88.0	nM	312.11	O=[N+]([O-])c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1	Homo sapiens	CHEMBL3240047	single protein format
CHEMBL2440440		IC50	=	89.0	nM	335.11	O=P(O)(O)C(Nc1ccc(C(F)(F)F)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3240047	single protein format
CHEMBL2440435		IC50	=	92.0	nM	335.11	O=P(O)(O)C(Nc1cccc(C(F)(F)F)c1)P(=O)(O)O	Homo sapiens	CHEMBL3240047	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	CHEMBL3292804	single protein format
CHEMBL4533978		IC50	=	170.0	nM	317.37	CN(C)S(=O)(=O)Oc1ccc(-c2ccc3occc3c2)cc1	Homo sapiens	CHEMBL4396674	cell-based format
CHEMBL4452931		IC50	=	170.0	nM	356.44	O=S(=O)(Oc1ccc(-c2ccc3occc3c2)cc1)C1CCCCC1	Homo sapiens	CHEMBL4396674	cell-based format
CHEMBL362436		IC50	=	174.0	nM	278.29	O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1	Homo sapiens	CHEMBL3373765	single protein format
CHEMBL1533910		IC50	=	179.0	nM	293.34	COc1ccc(S(=O)(=O)Nc2ccccc2)cc1OC	Homo sapiens	CHEMBL3373765	single protein format
CHEMBL3291004		IC50	=	225.0	nM	395.06	O=P(O)(O)C(P(=O)(O)O)S(=O)(=O)c1ccc(Br)cc1	Homo sapiens	CHEMBL3292804	single protein format
CHEMBL1382128		IC50	=	226.0	nM	323.42	Cc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1	Homo sapiens	CHEMBL3373765	single protein format
CHEMBL2440441		IC50	=	239.0	nM	346.01	O=P(O)(O)C(Nc1ccc(Br)cc1)P(=O)(O)O	Homo sapiens	CHEMBL3240047	single protein format
CHEMBL3310984		IC50	=	248.0	nM	241.36	CCCC(C)NS(=O)(=O)c1ccc(C)cc1	Homo sapiens	CHEMBL3373765	single protein format