3D structures mapped by conservation among orthologs

[ Domain: "Periplasmic binding protein-like II" // Lig_chan_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
CHEMBL3104225		IC50	=	700.0	nM	295.38	CCn1c(-c2ccc(OC)cc2)c(C)c2cc(OC)ccc21	Homo sapiens	CHEMBL3107083	single protein format
CHEMBL221142		Ki	=	1.2	nM	304.3	CN[C@H]1[C@H]2O[C@@](C[C@H](N)C(=O)O)(C(=O)O)C[C@H]2OC[C@H]1O	Homo sapiens	CHEMBL3864490	cell-based format
CHEMBL288166		Ki	=	10.0	nM	161.16	C[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL701166	cell-based format
CHEMBL420720		Ki	=	18.3	nM	291.39	C=C(O)C1NCC(/C(C)=C/C=C/[C@@H](C)C(=C)O)C1C(=C)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL121741		Ki	=	29.8	nM	275.3	C=C(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL431839		Ki	=	31.7	nM	309.75	C=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL120003		Ki	=	38.4	nM	293.29	C=C(c1ccc(F)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL332334		Ki	=	41.1	nM	289.33	C=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL59284		Ki	=	48.0	nM	293.32	COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL699992	cell-based format
CHEMBL1234118		Ki	=	50.0	nM	346.37	O=C(O)[C@@H]1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)O)CC[C@H]2CN1	Homo sapiens	CHEMBL3864794	cell-based format
CHEMBL275040		Ki	=	53.0	nM	213.23	C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL120785		Ki	=	54.3	nM	307.32	C=C(c1ccc(F)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL333015		Ki	=	57.4	nM	305.33	C=C(c1ccc(OC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL332467		Ki	=	82.2	nM	303.36	C=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL121113		Ki	=	90.6	nM	351.4	C=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL332168		Ki	=	93.5	nM	305.33	C=C(c1cccc(OC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL334119		Ki	=	107.8	nM	303.36	C=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL332818		Ki	=	122.5	nM	289.33	C=C(c1cccc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL332114		Ki	=	126.2	nM	395.46	C=C(c1ccc(OCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format
CHEMBL121514		Ki	=	129.3	nM	409.48	C=C(c1ccc(OCCc2ccccc2)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	Homo sapiens	CHEMBL699991	single protein format