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

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
CHEMBL388978		IC50	=	0.343	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328543	single protein format
CHEMBL4282837		IC50	=	1.0	nM	498.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccc(O)cc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4271290	assay format
CHEMBL3609327		IC50	=	19.3	nM	558.11	CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21	Homo sapiens	CHEMBL3611428	single protein format
CHEMBL3609326		IC50	=	55.3	nM	513.4	CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21	Homo sapiens	CHEMBL3611547	single protein format
CHEMBL2386715		IC50	=	64.1	nM	422.47	COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1	Homo sapiens	CHEMBL2388903	cell-based format
CHEMBL2386717		IC50	=	70.8	nM	422.47	CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1	Homo sapiens	CHEMBL2388903	cell-based format
CHEMBL3128043		IC50	=	99.0	nM	490.64	Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1	Homo sapiens	CHEMBL3611422	single protein format
CHEMBL2386716		IC50	=	133.0	nM	373.46	C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1	Homo sapiens	CHEMBL2388903	cell-based format
CHEMBL5090394		IC50	=	140.0	nM	496.93	CNc1ncc2cc(-c3ccc(-c4ncccc4F)cc3Cl)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1	Homo sapiens	CHEMBL5151383	single protein format
CHEMBL2386718		IC50	=	244.0	nM	396.41	C[C@H](Nc1nccc(Nc2cc(C3CC3(F)F)[nH]n2)n1)c1ccc2[nH]cnc2c1	Homo sapiens	CHEMBL2388903	cell-based format