3D structures mapped by conservation among orthologs

[ Domain: "Family A G protein-coupled receptor-like" // 7tm_2 ]

 PyMOL session

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

 PyMOL session

[ Domain: "Hormone receptor domain (HRM, Pfam 02793)" // HRM ]

 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
CHEMBL3898076		IC50	=	0.2	nM	594.66	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(OC(F)(F)F)cc1)c1csc2c(C#N)cc(C)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3617565		IC50	=	0.24	nM	591.0	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(OC(F)(F)F)cc1)c1c[nH]c2c(F)cc(Cl)cc12	Homo sapiens	CHEMBL3619084	cell-based format
CHEMBL3903921		IC50	=	0.4	nM	579.55	CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3898694		IC50	=	0.7	nM	599.97	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)c(Cl)c1)c1csc2c(C#N)cc(Cl)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL499372		IC50	=	1.0	nM	592.75	Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCc3ccccc3)ccc21	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL500315		IC50	=	1.0	nM	570.74	Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OC3CCCC3)ccc21	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL480113		IC50	=	1.0	nM	544.7	CCCOc1ccc2nc(N(Cc3ccc(C(=O)Nc4nnn[nH]4)cc3)[C@H]3CC[C@H](C(C)(C)C)CC3)n(C)c2c1	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL3974805		IC50	=	1.0	nM	579.55	CC(C)C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(Cl)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3939861		IC50	=	1.1	nM	549.07	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(F)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3926079		IC50	=	1.3	nM	545.1	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3963664		IC50	=	1.7	nM	599.07	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1csc2c(C#N)cc(C(F)(F)F)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL3943204		IC50	=	1.8	nM	520.09	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1sc2ccccc2c1C	Homo sapiens	CHEMBL3888573	assay format
CHEMBL232224		IC50	=	1.8	nM	588.67	CC(C)(C)[C@H]1CC[C@H](N(C(=O)Cc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1	Homo sapiens	CHEMBL890125	cell-based format
CHEMBL448921		IC50	=	2.0	nM	584.77	Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(OCC3CCCC3)ccc21	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL458145		IC50	=	2.0	nM	502.62	Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(O)ccc21	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL480692		IC50	=	2.0	nM	544.7	CCCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL518939		IC50	=	2.0	nM	530.68	CCOc1ccc2c(c1)nc(N(Cc1ccc(C(=O)Nc3nnn[nH]3)cc1)[C@H]1CC[C@H](C(C)(C)C)CC1)n2C	Homo sapiens	CHEMBL945216	cell-based format
CHEMBL3892787		IC50	=	2.2	nM	520.09	CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c(C)sc2ccccc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL4110618		IC50	=	2.3	nM	594.97	CCC[C@H](c1ccc(C(=O)Nc2nnn[nH]2)cc1)C(c1ccc(Cl)cc1)c1csc2c(Br)cc(C)cc12	Homo sapiens	CHEMBL3888573	assay format
CHEMBL152640		IC50	=	2.3	nM	450.54	Cc1cc(C)c(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(C#N)c4)cccc32)c1C	Homo sapiens	CHEMBL684126	cell-based format