3D structures mapped by conservation among orthologs

[ Domain: "Bromodomain-containing protein 4 ET domain" // BET ]

 PyMOL session

[ Domain: "Bromodomain" // Bromodomain ]

 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
CHEMBL5209870		IC50	=	0.4	nM	489.53	COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCOc4ccccc4C(N)=O)c(C)c3)nc2c1	Homo sapiens	CHEMBL5165750	single protein format
CHEMBL5091333		IC50	=	0.4	nM	516.64	[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL4077038		IC50	=	0.43	nM	501.05	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n1-2	Homo sapiens	CHEMBL4368946	assay format
CHEMBL5075294		IC50	=	0.5	nM	493.58	[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@@H](CCC)c1ncccc1F	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL4068487		IC50	<	0.5	nM	451.47	CCNC(=O)CC1N=C(c2c(F)cccc2F)c2cc(OC)ccc2-c2cn(C)c(=O)cc21	Homo sapiens	CHEMBL4043416	single protein format
CHEMBL5202705		IC50	=	0.52	nM	574.58	CC(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1	Homo sapiens	CHEMBL5162522	single protein format
CHEMBL5171591		IC50	=	0.53	nM	540.55	CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C)[nH]4)oc23)c1	Homo sapiens	CHEMBL5162522	single protein format
CHEMBL5184079		IC50	=	0.56	nM	596.61	CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccc(OCCO)cc4)oc23)c1	Homo sapiens	CHEMBL5162522	single protein format
CHEMBL5090513		IC50	=	0.6	nM	521.61	[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1cc(C)on1)C1CCOCC1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL5089688		IC50	=	0.6	nM	495.63	Cc1nnn(C)c1-c1ccc2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL4846895		IC50	=	0.6	nM	535.61	[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)c(F)c3n([C@H](c3ncccc3F)C3CCOCC3)c2c1	Homo sapiens	CHEMBL4809560	single protein format
CHEMBL5084198		IC50	=	0.6	nM	535.61	[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cc1F)c1ncc(C(C)(C)O)cc1n2[C@H](c1ncccc1F)C1CCOCC1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL5090808		IC50	=	0.7	nM	513.62	Cc1nnn(C)c1-c1cc(F)c2c3ncc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL5206375		IC50	=	0.7	nM	566.59	CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4cnc(C5CC5)[nH]4)oc23)c1	Homo sapiens	CHEMBL5162522	single protein format
CHEMBL3785440		IC50	=	0.7	nM	456.47	Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1ccc(CS(C)(=O)=O)cc1-2	Homo sapiens	CHEMBL3791142	single protein format
CHEMBL5171031		IC50	=	0.75	nM	594.64	CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(-c4ccc(CCCO)cc4)oc23)c1	Homo sapiens	CHEMBL5162522	single protein format
CHEMBL5207310		IC50	=	0.8	nM	525.65	COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O	Homo sapiens	CHEMBL5125680	assay format
CHEMBL4297458		IC50	=	0.8	nM	495.63	Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5029809	single protein format
CHEMBL4859923		IC50	=	0.9	nM	516.64	[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL4809560	single protein format
CHEMBL5204989		IC50	=	0.9	nM	515.64	Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5125680	assay format