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
CHEMBL3666724		IC50	=	8e-06	nM	551.65	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCC(O)C4)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666721		IC50	=	1.2e-05	nM	549.68	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCCC4)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666727		IC50	=	1.6e-05	nM	594.72	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCN(C)CC4)c(OC)cc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666758		IC50	=	2.4e-05	nM	526.6	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OC)c(OCCOC)cc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666756		IC50	=	2.9e-05	nM	436.52	CCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666726		IC50	=	6.1e-05	nM	526.6	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)c(OC)cc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666725		IC50	=	6.4e-05	nM	579.66	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4=O)c(OC)cc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL1997433		IC50	=	9.5e-05	nM	496.57	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666729		IC50	=	0.000129	nM	423.48	CCCC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666723		IC50	=	0.000151	nM	549.64	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCCC4=O)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666755		IC50	=	0.000255	nM	492.58	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCC4CC4)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666742		IC50	=	0.0017	nM	424.46	COCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666746		IC50	=	0.0025	nM	353.39	Oc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3639656		IC50	=	0.0029	nM	410.44	COC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666761		IC50	=	0.0039	nM	353.39	Oc1ccc2nc(-c3ccccc3)nc(Nc3ccc4[nH]ncc4c3)c2c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666754		IC50	=	0.004	nM	523.64	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4c(cnn4C)c3)c3cc(OCCN(C)C)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666741		IC50	=	0.0053	nM	451.53	CN(C)CCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666760		IC50	=	0.0073	nM	466.55	c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCOCC4)ccc3n2)cc1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666740		IC50	=	0.0083	nM	457.5	O=C(Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)c1ccccn1	Homo sapiens	CHEMBL3705523	single protein format
CHEMBL3666722		IC50	=	0.0095	nM	564.69	CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN4CCN(C)CC4)ccc3n2)c1	Homo sapiens	CHEMBL3705523	single protein format