3D structures mapped by conservation among orthologs

[ Domain: "C2 domain" // YEATS ]

 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
CHEMBL5428051		IC50	=	170.0	nM	412.58	CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1	Homo sapiens	CHEMBL5317220	cell-based format
CHEMBL5397585		IC50	=	200.0	nM	450.63	CCNC(=O)c1ccc2c(C3CCN(CC4(O)C5CC6CC(C5)CC4C6)CC3)c(C)nn2c1	Homo sapiens	CHEMBL5317220	cell-based format
CHEMBL5411016		IC50	=	290.0	nM	412.58	CCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317220	cell-based format
CHEMBL5439842		IC50	=	300.0	nM	414.55	CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1	Homo sapiens	CHEMBL5317220	cell-based format
CHEMBL5434894		IC50	=	730.0	nM	448.56	CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317220	cell-based format
CHEMBL5397585		Ki	=	21.0	nM	450.63	CCNC(=O)c1ccc2c(C3CCN(CC4(O)C5CC6CC(C5)CC4C6)CC3)c(C)nn2c1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5414722		Ki	=	33.0	nM	505.66	CCNC(=O)c1ccc2c(c1)nc(-c1cccn(C)c1=O)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5428051		Ki	=	33.0	nM	412.58	CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCCCC4)C[C@@H]3C)c(C)nn2c1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5439842		Ki	=	37.0	nM	414.55	CCNC(=O)c1ccc2c([C@H]3CCN(CC4(O)CCOCC4)C[C@@H]3C)c(C)nn2c1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5432565		Ki	=	43.0	nM	440.59	Cc1nn2cc(C(=O)NCC3CC3)ccc2c1[C@H]1CCN(CC2(O)CCOCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5439506		Ki	=	56.0	nM	398.55	CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(C)nn2c1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5426169		Ki	=	57.0	nM	454.62	COC1(CN2CC[C@H](c3c(C)nn4cc(C(=O)NCC5CC5)ccc34)[C@@H](C)C2)CCOCC1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5434894		Ki	=	59.0	nM	448.56	CCNC(=O)c1ccc2c(c1)nc(C(F)F)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5411016		Ki	=	63.0	nM	412.58	CCNC(=O)c1ccc2c(c1)nc(C)n2[C@H]1CCN(CC2(O)CCCCC2)C[C@@H]1C	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5432083		Ki	=	69.0	nM	491.64	CCNC(=O)c1ccc2c(C3CCN(CC4(O)CCCCC4)CC3)c(-c3cccn(C)c3=O)nn2c1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5429949		Ki	=	141.0	nM	398.55	CCNC(=O)c1ccc2c(c1)nc(C)n2C1CCN(CC2(O)CCCCC2)CC1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5435884		Ki	=	284.0	nM	400.52	CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(CC2(O)CCCCC2)CC1	Homo sapiens	CHEMBL5317208	assay format
CHEMBL5439514		Ki	=	540.0	nM	442.95	CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H](O)c2ccc(Cl)cc2)CC1	Homo sapiens	CHEMBL5317208	assay format