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
CHEMBL353861		IC50	=	4.25	nM	457.56	NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2	Homo sapiens	CHEMBL657036	single protein format
CHEMBL433921		IC50	=	7.41	nM	471.58	COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1	Homo sapiens	CHEMBL657036	single protein format
CHEMBL4533252		IC50	=	20.5	nM	389.43	COc1ccc(C2=NN(C(C)=O)C(c3ccc(OS(N)(=O)=O)cc3)C2)cc1	Homo sapiens	CHEMBL4602753	single protein format
CHEMBL1095531		IC50	=	20.9	nM	485.48	NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCCc2ccccn2)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1098839		IC50	=	23.0	nM	472.45	NS(=O)(=O)c1cnc(Sc2c(F)c(F)cc(F)c2F)c(C(=O)NCc2ccccn2)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1099152		IC50	=	23.0	nM	529.54	COc1ccc(CCCNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2c(F)c(F)cc(F)c2F)cc1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1099137		IC50	=	23.0	nM	453.44	COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1099151		IC50	=	33.1	nM	452.46	NCCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1c(F)c(F)cc(F)c1F	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL218490		IC50	=	43.0	nM	324.45	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL220491		IC50	=	45.3	nM	383.52	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	Homo sapiens	CHEMBL657036	single protein format
CHEMBL1095203		IC50	=	46.8	nM	465.5	COc1ccc(CNC(=O)c2cc(S(N)(=O)=O)cnc2Sc2ccc(F)c(F)c2)cc1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1094898		IC50	=	64.0	nM	413.52	NS(=O)(=O)c1cnc(Sc2ccccc2)c(C(=O)NCCc2ccccc2)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1095204		IC50	=	118.0	nM	399.47	COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1098349		IC50	=	126.0	nM	355.42	CCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1cccc(F)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1340		IC50	=	128.0	nM	355.46	COCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O	Homo sapiens	CHEMBL657036	single protein format
CHEMBL1086834		IC50	=	139.0	nM	417.46	COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccc(F)c(F)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1095884		IC50	=	188.0	nM	338.31	NS(=O)(=O)c1ccc(Sc2c(F)c(F)cc(F)c2F)nc1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1099125		IC50	=	229.0	nM	351.45	CCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1098496		IC50	=	241.0	nM	398.51	NS(=O)(=O)c1ccc(Sc2ccccc2)c(C(=O)NCc2ccccc2)c1	Homo sapiens	CHEMBL1106609	single protein format
CHEMBL1099124		IC50	=	246.0	nM	381.48	COCCCNC(=O)c1cc(S(N)(=O)=O)cnc1Sc1ccccc1	Homo sapiens	CHEMBL1106609	single protein format