3D structures mapped by conservation among orthologs

[ 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
CHEMBL3286826		IC50	=	0.11	nM	412.43	COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2	Homo sapiens	CHEMBL3293163	cell-based format
CHEMBL3892880		IC50	=	0.168	nM	463.38	CC1(C)c2cc(N3CCC(N)CC3)c(Br)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	Homo sapiens	CHEMBL3887074	single protein format
CHEMBL3823235		IC50	=	0.18	nM	531.0	COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1	Homo sapiens	CHEMBL3824709	single protein format
CHEMBL3286825		IC50	=	0.18	nM	411.44	COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2	Homo sapiens	CHEMBL3293163	cell-based format
CHEMBL3822611		IC50	=	0.18	nM	500.97	COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1	Homo sapiens	CHEMBL3824709	single protein format
CHEMBL3286823		IC50	=	0.21	nM	396.43	Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2	Homo sapiens	CHEMBL3293163	cell-based format
CHEMBL3687207		IC50	=	0.21	nM	564.78	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3687206		IC50	=	0.22	nM	481.65	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@@](C)(O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3823549		IC50	=	0.22	nM	530.01	COc1cc(OCCCN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1	Homo sapiens	CHEMBL3824709	single protein format
CHEMBL3889838		IC50	=	0.23	nM	483.62	CCc1nc(C(N)=O)c(Nc2ccc(OC)c(N3CCN(C)CC3)c2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3823416		IC50	=	0.24	nM	487.93	COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1	Homo sapiens	CHEMBL3824709	single protein format
CHEMBL3687201		IC50	=	0.24	nM	467.62	CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3687202		IC50	=	0.26	nM	550.75	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3687211		IC50	=	0.26	nM	580.78	CCOc1cc(Nc2nc(N[C@H]3CC[C@H](O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3687204		IC50	=	0.26	nM	452.6	CCc1nc(C(N)=O)c(Nc2ccc(C3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1	Homo sapiens	CHEMBL3706338	cell-based format
CHEMBL3824327		IC50	=	0.28	nM	584.11	COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1	Homo sapiens	CHEMBL3824709	single protein format
CHEMBL3917178		IC50	=	0.3	nM	531.5	C[C@@H]1CN(c2cc3c(cc2Br)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)C[C@H](C)N1C1CCC1	Homo sapiens	CHEMBL3887074	single protein format
CHEMBL3929615		IC50	=	0.3	nM	496.66	CCc1cc2c(cc1N1CCC(N3CCC(O)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	Homo sapiens	CHEMBL3887074	single protein format
CHEMBL3953815		IC50	=	0.3	nM	452.6	CCc1cc2c(cc1N1CCC(N3CCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O	Homo sapiens	CHEMBL3887074	single protein format
CHEMBL3218856		IC50	=	0.31	nM	578.12	COc1cc(N2CCC(N3CCOCC3)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1	Homo sapiens	CHEMBL3226250	single protein format