3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_1_1 ]

 PyMOL session

[ Domain: "Lysozyme-like" // Phage_lysozyme_2 ]

 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
CHEMBL2181748		IC50	=	0.02	nM	468.3	Cc1c(CC(=O)O)cc2ccc(F)cc2c1Oc1ncc(S(C)(=O)=O)cc1Br	Homo sapiens	CHEMBL2182589	single protein format
CHEMBL1778632		IC50	=	0.1	nM	437.82	CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL3904070		IC50	=	0.2	nM	521.56	CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC1CCOc3cc(F)ccc31)CC2	Homo sapiens	CHEMBL3887945	assay format
CHEMBL3936579		IC50	=	0.2	nM	476.91	O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cccc(F)c1	Homo sapiens	CHEMBL3887431	assay format
CHEMBL1778637		IC50	=	0.2	nM	408.78	CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL1778635		IC50	=	0.2	nM	339.24	N#Cc1ccc(F)c(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL1777822		IC50	=	0.2	nM	335.28	Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL3943674		IC50	=	0.22	nM	527.51	COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)C1CC1c1ccccc1C(F)(F)F)CC2	Homo sapiens	CHEMBL3887945	assay format
CHEMBL3948483		IC50	=	0.28	nM	477.53	CCCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ccccc1)CC2	Homo sapiens	CHEMBL3887945	assay format
CHEMBL3959123		IC50	=	0.28	nM	489.54	O=C(O)Cc1ccc(OCC2CC2)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1	Homo sapiens	CHEMBL3887945	assay format
CHEMBL1778638		IC50	=	0.3	nM	422.81	CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL3940607		IC50	=	0.3	nM	511.36	O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1cc(F)ccc1Cl	Homo sapiens	CHEMBL3887431	assay format
CHEMBL3903658		IC50	=	0.3	nM	494.9	O=C(O)COc1ccc(Cl)cc1[C@@H]1c2scnc2CCN1C(=O)OCc1c(F)cccc1F	Homo sapiens	CHEMBL3887431	assay format
CHEMBL3936792		IC50	=	0.3	nM	489.54	CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC1COc3ccccc31)CC2	Homo sapiens	CHEMBL3887945	assay format
CHEMBL3898097		IC50	=	0.3	nM	507.58	CCOc1cc(CC(=O)O)ccc1-c1ccc(F)c2c1CN(C(=O)CC(C)(C)c1ccc(F)cc1)CC2	Homo sapiens	CHEMBL3887945	assay format
CHEMBL1689131		IC50	=	0.3	nM	468.45	C[C@H]1CN(Cc2cc(C(F)(F)F)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1	Homo sapiens	CHEMBL1693030	cell-based format
CHEMBL3918066		IC50	=	0.4	nM	438.93	CC(C)CCOC(=O)N1CCc2ncsc2[C@H]1c1cc(Cl)ccc1OCC(=O)O	Homo sapiens	CHEMBL3887431	assay format
CHEMBL1778633		IC50	=	0.4	nM	417.41	Cc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O	Homo sapiens	CHEMBL1780687	single protein format
CHEMBL3667653		IC50	=	0.4	nM	463.53	Cc1c(CC(=O)O)cc2ccc(F)cc2c1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1	Homo sapiens	CHEMBL3706252	cell-based format
CHEMBL3137332		IC50	=	0.4	nM	426.42	Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F	Homo sapiens	CHEMBL4000101	single protein format