3D structures mapped by conservation among orthologs

[ Domain: "Protein kinase" // PI3_PI4_kinase ]

 PyMOL session

[ Domain: "FATC domain" // UNK_F_TYPE ]

 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
CHEMBL4108514		IC50	<	0.0525	nM	501.63	CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL4594429		IC50	=	0.09	nM	477.58	CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21	Homo sapiens	CHEMBL4775116	single protein format
CHEMBL3923182		IC50	=	0.152	nM	475.59	CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3936943		IC50	=	0.176	nM	487.6	CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3960323		IC50	=	0.2	nM	501.63	CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL5314413		IC50	=	0.2	nM	448.46	COc1cc2ncc3c(c2cc1-c1cn(C)nc1C)n(-c1c(F)cncc1OC)c(=O)n3C	Homo sapiens	CHEMBL5351018	single protein format
CHEMBL4115047		IC50	=	0.208	nM	493.58	CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3952396		IC50	=	0.22	nM	514.67	CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(NCCCN6CCCCC6)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL4110135		IC50	=	0.233	nM	487.6	Cn1c(=O)n([C@@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3947316		IC50	=	0.238	nM	487.6	Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3889770		IC50	=	0.24	nM	447.54	CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2C[C@@H](O)C2)c(=O)n4C)cn1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3954517		IC50	=	0.249	nM	447.54	CNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2C[C@@H](OC)C2)c(=O)n4C)cn1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3936734		IC50	=	0.249	nM	461.57	CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3979811		IC50	=	0.292	nM	473.58	CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3927821		IC50	=	0.301	nM	479.56	CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)c(F)n1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3929864		IC50	=	0.31	nM	493.58	CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL3890876		IC50	=	0.31	nM	457.58	Cn1c(=O)n(C2CCC2)c2c3cc(-c4ccc(OCCCN5CCCC5)nc4)ccc3ncc21	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL4112870		IC50	=	0.315	nM	475.59	CO[C@@H]1CC[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format
CHEMBL5191923		IC50	=	0.32	nM	492.56	COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)C5)cc4)cc3c21	Homo sapiens	CHEMBL5162382	cell-based format
CHEMBL3898641		IC50	=	0.324	nM	493.58	CO[C@H]1CC[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1	Homo sapiens	CHEMBL3888991	cell-based format