3D structures mapped by conservation among orthologs

[ Domain: "Polo-box domain" // POLO_box ]

 PyMOL session

[ Domain: "Protein kinase" // Pkinase_Tyr ]

 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
CHEMBL5417495		IC50	=	0.17	nM	563.7	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCOCC3)CC4)nc2N1C1CCCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5423881		IC50	=	0.18	nM	562.68	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCC(O)CC5)n4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5419732		IC50	=	0.19	nM	532.65	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5416208		IC50	=	0.2	nM	547.7	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CCCC3)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5438707		IC50	=	0.23	nM	506.61	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN(C)C)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5433401		IC50	=	0.23	nM	562.68	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC[C@H]5CO)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5415945		IC50	=	0.26	nM	591.72	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCN(CCO)CC5)n4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5422122		IC50	=	0.3	nM	519.65	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CNC3CC3)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5429440		IC50	=	0.3	nM	576.75	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3C[C@@H](C)N[C@@H](C)C3)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5419367		IC50	=	0.3	nM	562.72	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCN(C)CC3)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5426964		IC50	=	0.3	nM	547.7	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCCCC3)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL5421113		IC50	=	0.3	nM	575.72	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCN(C)CC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5435085		IC50	=	0.32	nM	561.69	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5CCCNCC5)n4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5429110		IC50	=	0.33	nM	547.66	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCNCC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5398211		IC50	=	0.37	nM	575.72	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4noc(CN5C[C@@H](C)N[C@@H](C)C5)n4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5396078		IC50	=	0.39	nM	532.65	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNCC5CC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5427957		IC50	=	0.4	nM	563.7	CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCC[C@H]3CO)CC4)nc2N1C1CCCC1	Homo sapiens	CHEMBL5337543	single protein format
CHEMBL4067710		IC50	=	0.4	nM	561.67	CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(CC)CC4)cc3OC)nc2N1C(C)C	Homo sapiens	CHEMBL3997183	cell-based format
CHEMBL5437785		IC50	=	0.4	nM	546.68	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CNC5CCCC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format
CHEMBL5426743		IC50	=	0.42	nM	548.65	CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCOCC5)o4)cc3OC)nc2N1C1CCCC1	Homo sapiens	CHEMBL5361509	single protein format