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
CHEMBL14935		IC50	=	500.0	nM	279.34	O=C(O)[C@@H]1C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1	Homo sapiens	CHEMBL2327421	single protein format
CHEMBL221142		Ki	=	0.74	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	CHEMBL3864489	cell-based format
CHEMBL288166		Ki	=	3.0	nM	161.16	C[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL63861		Ki	=	3.8	nM	518.53	O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(Cc5ccccc5)CC4)c3)cc21	Homo sapiens	CHEMBL680878	cell-based format
CHEMBL61751		Ki	=	7.0	nM	313.35	N[C@@H](C[C@@H](C/C=C/c1cccc2ccccc12)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL58590		Ki	=	8.0	nM	297.74	N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)cc1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL59551		Ki	=	11.6	nM	185.18	C#CC[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL67828		Ki	=	12.0	nM	532.56	O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(CN4CCN(CCc5ccccc5)CC4)c3)cc21	Homo sapiens	CHEMBL680878	cell-based format
CHEMBL301536		Ki	=	15.0	nM	313.35	N[C@@H](C[C@@H](C/C=C/c1ccc2ccccc2c1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698071	cell-based format
CHEMBL3088070		Ki	=	20.0	nM	490.39	Cl.O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4ccc(Cl)cc4)ccc3-c3nnn[nH]3)CC[C@H]2CN1	Homo sapiens	CHEMBL3089690	single protein format
CHEMBL294139		Ki	=	21.0	nM	201.22	C/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL62086		Ki	=	28.9	nM	199.21	CC#CC[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL59284		Ki	=	30.0	nM	293.32	COc1ccccc1/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL301915		Ki	=	30.0	nM	342.19	N[C@@H](C[C@@H](C/C=C/c1ccc(Br)cc1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL300368		Ki	=	32.0	nM	309.39	CSc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL51660		Ki	=	32.6	nM	213.23	N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O	Homo sapiens	CHEMBL697426	cell-based format
CHEMBL305346		Ki	=	40.0	nM	293.32	COc1cccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)c1	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL60406		Ki	=	41.0	nM	221.64	N[C@@H](C[C@@H](C/C=C/Cl)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL58095		Ki	=	44.0	nM	263.29	N[C@@H](C[C@@H](C/C=C/c1ccccc1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format
CHEMBL293118		Ki	=	49.0	nM	332.18	N[C@@H](C[C@@H](C/C=C/c1ccc(Cl)c(Cl)c1)C(=O)O)C(=O)O	Homo sapiens	CHEMBL698072	cell-based format