3D structures mapped by conservation among orthologs

[ Domain: "NAD(P)-binding Rossmann-fold domains" // adh_short_C2_1 ]

 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
CHEMBL4529443		IC50	=	0.1	nM	503.52	Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1	Homo sapiens	CHEMBL4400642	assay format
CHEMBL4457145		IC50	=	0.1	nM	503.52	Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1	Homo sapiens	CHEMBL4400642	assay format
CHEMBL4063985		IC50	=	0.2	nM	380.8	Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4103524		IC50	=	0.3	nM	394.83	COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4283851		IC50	=	0.4	nM	433.23	COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl	Homo sapiens	CHEMBL4261347	assay format
CHEMBL4101264		IC50	=	0.4	nM	360.38	Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4079675		IC50	=	0.5	nM	415.24	COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4454887		IC50	=	0.5	nM	431.7	COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1Cl	Homo sapiens	CHEMBL4364727	assay format
CHEMBL4063839		IC50	=	0.5	nM	366.77	O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1c(F)ccc(O)c1F	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4466918		IC50	=	0.6	nM	514.51	N#Cc1ccccc1S(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1	Homo sapiens	CHEMBL4361954	assay format
CHEMBL4546082		IC50	=	0.7	nM	523.94	O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)c1cc(F)c(F)c(O)c1F	Homo sapiens	CHEMBL4400642	assay format
CHEMBL4464314		IC50	=	0.8	nM	523.94	O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F	Homo sapiens	CHEMBL4400642	assay format
CHEMBL4286251		IC50	=	0.9	nM	378.37	Cc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(C)c1O	Homo sapiens	CHEMBL4261347	assay format
CHEMBL4077264		IC50	=	0.9	nM	374.41	COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4099360		IC50	=	1.2	nM	350.77	O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4441152		IC50	=	1.2	nM	507.49	O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F	Homo sapiens	CHEMBL4361954	assay format
CHEMBL4290218		IC50	=	1.2	nM	392.4	COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1C	Homo sapiens	CHEMBL4261347	assay format
CHEMBL4062959		IC50	=	1.3	nM	380.8	COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl	Homo sapiens	CHEMBL3995154	assay format
CHEMBL4582194		IC50	=	1.4	nM	471.51	O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(F)ccc(O)c1F	Homo sapiens	CHEMBL4400642	assay format
CHEMBL4062685		IC50	=	1.4	nM	520.99	COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1CN1CCN(C(C)=O)CC1	Homo sapiens	CHEMBL3995154	assay format