3D structures mapped by conservation among orthologs

[ Domain: "FAD-linked reductases-C" // UNK_F_TYPE ]

 PyMOL session

[ Domain: "FAD/NAD(P)-binding domain" // FAD_binding_3_1st ]

 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
CHEMBL15929		IC50	=	20.0	nM	444.7	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C#N)cc2)c1	Homo sapiens	CHEMBL809120	assay format
CHEMBL108692		IC50	=	30.0	nM	433.71	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1	Homo sapiens	CHEMBL809118	assay format
CHEMBL281025		IC50	=	50.0	nM	474.69	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2cccs2)c1	Homo sapiens	CHEMBL809127	cell-based format
CHEMBL16178		IC50	=	100.0	nM	443.64	CCN(CC#Cc1ccccc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1	Homo sapiens	CHEMBL809120	assay format
CHEMBL434507		IC50	=	100.0	nM	432.73	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(NC[Si](C)(C)c2ccccc2C)c1	Homo sapiens	CHEMBL809118	assay format
CHEMBL267332		IC50	=	270.0	nM	484.65	CCN(CC#Cc1cccc(N=[N+]=[N-])c1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1	Homo sapiens	CHEMBL809120	assay format
CHEMBL16004		IC50	=	520.0	nM	460.7	CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(N=[N+]=[N-])cc2)c1	Homo sapiens	CHEMBL809120	assay format
CHEMBL16120		IC50	=	960.0	nM	484.65	CCN(CC#Cc1ccc(N=[N+]=[N-])cc1)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1	Homo sapiens	CHEMBL809120	assay format
CHEMBL822		Ki	=	30.0	nM	291.44	CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12	Homo sapiens	CHEMBL806128	single protein format