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
CHEMBL4780530		IC50	=	3.0	nM	416.92	Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C	Homo sapiens	CHEMBL4716999	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	CHEMBL5096328	single protein format
CHEMBL3895413		IC50	=	14.0	nM	402.5	Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)(N1CCC[C@H](N)C1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL3903717		IC50	=	23.0	nM	403.48	Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)(N1CCC[C@H](O)C1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL3895277		IC50	=	31.0	nM	326.38	Cc1noc(C)c1-c1ccc2c(c1)C(O)(c1ccsc1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL5434556		IC50	=	35.0	nM	497.6	CCC(C)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21	Homo sapiens	CHEMBL5319916	single protein format
CHEMBL3910409		IC50	=	42.0	nM	383.49	Cc1noc(C)c1-c1ccc2c(c1)C(NC[C@@H](C)O)(C1CCCCC1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL3929288		IC50	=	58.0	nM	340.38	Cc1noc(C)c1-c1ccc2c(c1)C(O)(C1CCCCC1=O)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL5440806		IC50	=	59.3	nM	497.58	Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1cccc3ccccc13)c1ccc(CS(C)(=O)=O)cc1-2	Homo sapiens	CHEMBL5356000	single protein format
CHEMBL5395771		IC50	=	68.0	nM	387.44	Cc1cc(-c2cc3c4c(c2)n(Cc2ccccc2)c(=O)n4CCO3)cn(C)c1=O	Homo sapiens	CHEMBL5372311	single protein format
CHEMBL3910920		IC50	=	69.0	nM	377.44	Cc1noc(C)c1-c1ccc2c(c1)C(N[C@H](C)CO)(c1ccccc1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL5437856		IC50	=	87.0	nM	497.58	Cc1cc2n3c(c[nH]c(=O)c13)CN(C(=O)c1ccc3ccccc3c1)c1ccc(CS(C)(=O)=O)cc1-2	Homo sapiens	CHEMBL5355999	single protein format
CHEMBL3955162		IC50	=	95.0	nM	319.36	Cc1noc(C)c1-c1ccc2c(c1)C(N)(c1ccccc1)C(=O)N2	Homo sapiens	CHEMBL3888745	single protein format
CHEMBL4207437		IC50	=	102.0	nM	561.73	C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1	Homo sapiens	CHEMBL4200426	single protein format
CHEMBL5423116		IC50	=	103.0	nM	460.02	[2H]C([2H])([2H])c1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2	Homo sapiens	CHEMBL5359137	single protein format
CHEMBL2132936		IC50	=	110.0	nM	457.0	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2	Homo sapiens	CHEMBL3877182	assay format
CHEMBL3605565		IC50	=	119.0	nM	544.64	CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1	Homo sapiens	CHEMBL5317628	assay format
CHEMBL4639128		IC50	=	143.0	nM	511.63	COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1	Homo sapiens	CHEMBL4885738	single protein format
CHEMBL1957266		IC50	=	183.0	nM	457.0	Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2	Homo sapiens	CHEMBL4153124	single protein format
CHEMBL4635134		IC50	=	184.0	nM	325.37	CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O	Homo sapiens	CHEMBL4885739	single protein format