3D structures mapped by conservation among orthologs

[ 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
CHEMBL4859923		IC50	=	0.2	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	CHEMBL5125726	single protein format
CHEMBL4297454		IC50	=	0.92	nM	491.56	CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1	Homo sapiens	CHEMBL5162526	single protein format
CHEMBL5432745		IC50	=	1.0	nM	484.01	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nncs1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL4297458		IC50	=	1.4	nM	495.63	Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5054311	single protein format
CHEMBL5087175		IC50	=	1.7	nM	495.62	Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1	Homo sapiens	CHEMBL5054311	single protein format
CHEMBL5440537		IC50	=	3.0	nM	480.98	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccon1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL4780530		IC50	=	3.0	nM	416.92	Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C	Homo sapiens	CHEMBL4716995	single protein format
CHEMBL5424952		IC50	=	3.0	nM	471.97	COC(=O)CNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL4555209		IC50	=	3.5	nM	401.5	Cc1nnc2n1-c1sc(C#Cc3cnn(C)c3)c(Cc3ccccc3)c1COC2	Homo sapiens	CHEMBL4382970	single protein format
CHEMBL4228445		IC50	=	3.9	nM	500.56	CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12	Homo sapiens	CHEMBL4219277	assay format
CHEMBL5206088		IC50	=	5.09	nM	555.65	Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12	Homo sapiens	CHEMBL5162526	single protein format
CHEMBL4165389		IC50	=	6.0	nM	378.83	Cc1nnn2c1-c1ccc(-c3nn[nH]n3)cc1N(c1ccc(Cl)cc1)CC2	Homo sapiens	CHEMBL4144031	assay format
CHEMBL3895413		IC50	=	6.6	nM	402.5	Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)(N1CCC[C@H](N)C1)C(=O)N2	Homo sapiens	CHEMBL3888742	single protein format
CHEMBL5422163		IC50	=	8.0	nM	480.99	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1c[nH]nn1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL5440963		IC50	=	9.0	nM	480.98	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ncco1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL3903717		IC50	=	9.6	nM	403.48	Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)(N1CCC[C@H](O)C1)C(=O)N2	Homo sapiens	CHEMBL3888742	single protein format
CHEMBL5439607		IC50	=	10.0	nM	483.02	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nccs1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5349004	single protein format
CHEMBL4850926		IC50	=	11.0	nM	535.03	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2	Homo sapiens	CHEMBL5096323	single protein format
CHEMBL5204783		IC50	=	11.07	nM	569.68	Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12	Homo sapiens	CHEMBL5162526	single protein format
CHEMBL3650967		IC50	=	12.0	nM	433.9	Cc1nn(C2CC2)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3n1)C2=O	Homo sapiens	CHEMBL3707600	single protein format