3D structures mapped by conservation among orthologs

[ Domain: "Class I glutamine amidotransferase-like" // DJ-1_PfpI ]

 PyMOL session

 [ Alpha Fold Model ] (go)

 Known binders annotated in ChEMBL

 IC50 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
CHEMBL5202724		IC50	=	54.6	nM	299.3	COc1cc(F)cc2c1N(CCc1ccccc1)C(=O)C2=O	Homo sapiens	CHEMBL5137228	assay format
CHEMBL406190		IC50	=	62.6	nM	409.08	O=C1C(=O)N(CCc2ccccc2)c2c(Br)cc(Br)cc21	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5192433		IC50	=	85.0	nM	289.74	O=C1C(Cl)c2cc(F)ccc2N1CCc1ccccc1	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5172713		IC50	=	118.0	nM	269.27	O=C1C(=O)N(CCc2ccccc2)c2ccc(F)cc21	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5176828		IC50	=	118.0	nM	193.18	CCN1C(=O)C(=O)c2cc(F)ccc21	Homo sapiens	CHEMBL5137228	assay format
CHEMBL4802053		IC50	=	130.0	nM	360.4	N#CN1CC[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)CN=[N+]=[N-])CC3)C1	Homo sapiens	CHEMBL5106887	cell-based format
CHEMBL5205386		IC50	=	180.0	nM	262.31	O=C1C=C(CCc2ccccc2)c2ccccc2C1=O	Homo sapiens	CHEMBL5137228	assay format
CHEMBL395485		IC50	=	267.0	nM	425.08	COc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5183846		IC50	=	356.0	nM	295.31	O=C1C(=O)N(CC2(c3ccccc3)CC2)c2ccc(F)cc21	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5209355		IC50	=	510.0	nM	349.34	C#CCOc1cc2ccccc2cc1C(=O)NC1=CC(=O)C2OC2C1O	Homo sapiens	CHEMBL5137228	assay format
CHEMBL244322		IC50	=	676.0	nM	409.08	Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5200261		IC50	=	700.0	nM	273.28	O=C1C(F)c2cc(F)ccc2N1CCc1ccccc1	Homo sapiens	CHEMBL5137228	assay format
CHEMBL3128205		IC50	=	701.0	nM	251.28	O=C1C(=O)N(CCc2ccccc2)c2ccccc21	Homo sapiens	CHEMBL5137228	assay format
CHEMBL5198554		IC50	=	851.0	nM	249.28	CC(C)(C)CCN1C(=O)C(=O)c2cc(F)ccc21	Homo sapiens	CHEMBL5137228	assay format