3D structures mapped by conservation among orthologs

[ Domain: "Bromodomain" // Bromodomain ]

 PyMOL session

[ Domain: "FYVE/PHD zinc finger" // PHD ]

 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
CHEMBL4780673		IC50	=	16.0	nM	537.62	Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O	Homo sapiens	CHEMBL5210247	assay format
CHEMBL4860578		IC50	=	16.0	nM	415.56	CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4873042		IC50	=	26.9	nM	397.5	CN(C)CCCn1ccc2cc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)ccc21	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4870170		IC50	=	28.8	nM	401.54	CCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4873093		IC50	=	30.0	nM	539.64	CC1=C(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)NC2C=CC(c3cnn(C4CC4)c3)=CN2C1=O	Homo sapiens	CHEMBL4823109	single protein format
CHEMBL4867072		IC50	=	32.7	nM	387.51	CNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4861491		IC50	=	36.0	nM	323.19	Cn1ncc(Nc2ccc(CCN)cc2)c(Br)c1=O	Homo sapiens	CHEMBL4828223	cell-based format
CHEMBL4868713		IC50	=	36.9	nM	373.48	CNc1cc(-c2ccc3c(ccn3CCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4848701		IC50	=	56.0	nM	320.82	CN(C)CCCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1	Homo sapiens	CHEMBL4828223	cell-based format
CHEMBL5209881		IC50	=	58.0	nM	381.52	COc1cc(-c2cn(C)c(=O)c(C)c2C)ccc1C1(N2CCN(C)CC2)CC1	Homo sapiens	CHEMBL5209668	cell-based format
CHEMBL4866637		IC50	=	58.6	nM	429.59	CCCNc1cc(-c2ccc3c(c2)c(C)cn3CCCN(C)C)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4851594		IC50	=	59.3	nM	371.51	CNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4862619		IC50	=	63.8	nM	445.59	CCCNc1cc(-c2cc(OC)c3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4872300		IC50	=	67.0	nM	278.74	Cn1ncc(Nc2ccc(CCN)cc2)c(Cl)c1=O	Homo sapiens	CHEMBL4828223	cell-based format
CHEMBL4852588		IC50	=	113.8	nM	429.59	CCCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc(S(C)(=O)=O)n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4853486		IC50	=	145.4	nM	399.56	CCCNc1cc(-c2ccc3c(ccn3CCCN(C)C)c2)nc([S+](C)[O-])n1	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4861221		IC50	=	157.3	nM	411.53	Cc1cn(CCCN(C)C)c2ccc(-c3nc(S(C)(=O)=O)nc4[nH]ccc34)cc12	Homo sapiens	CHEMBL4829967	cell-based format
CHEMBL4848138		IC50	=	170.0	nM	306.8	CN(C)CCc1ccc(Nc2cnn(C)c(=O)c2Cl)cc1	Homo sapiens	CHEMBL4828223	cell-based format
CHEMBL4101756		IC50	=	220.0	nM	264.72	Cn1ncc(Nc2ccccc2CN)c(Cl)c1=O	Homo sapiens	CHEMBL4828223	cell-based format
CHEMBL4850516		IC50	=	250.0	nM	290.75	Cn1ncc(Nc2ccc3c(c2)CCNC3)c(Cl)c1=O	Homo sapiens	CHEMBL4828223	cell-based format