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
CHEMBL4546504		IC50	=	0.032	nM	555.99	C[C@@H](Oc1cc(C(=O)N(C)C)ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(F)(F)F	Homo sapiens	CHEMBL4349099	assay format
CHEMBL3220502		IC50	=	0.24	nM	422.88	NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCCC3=O)cc2)ncc1Cl	Homo sapiens	CHEMBL3395896	single protein format
CHEMBL3393600		IC50	=	0.8	nM	372.43	COc1ccc(CC(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc1	Homo sapiens	CHEMBL3395896	single protein format
CHEMBL1822305		IC50	=	1.0	nM	447.32	Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL1822152		IC50	=	1.0	nM	455.3	N#Cc1ccc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)c2c1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL1822151		IC50	=	1.0	nM	455.3	N#Cc1ccc2c(ccc(=O)n2CC(=O)Nc2scc(Br)c2-c2ncn[nH]2)c1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL3679421		IC50	=	1.0	nM	563.01	O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1	Homo sapiens	CHEMBL3705299	single protein format
CHEMBL3220493		IC50	=	1.0	nM	424.89	NC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl	Homo sapiens	CHEMBL3395896	single protein format
CHEMBL4849353		IC50	=	1.0	nM	377.49	CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCCC[C@H](O)C3)n2)CC1	Homo sapiens	CHEMBL4842273	single protein format
CHEMBL4856984		IC50	=	1.0	nM	377.49	CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@](C)(O)C3)n2)CC1	Homo sapiens	CHEMBL4842273	single protein format
CHEMBL3393607		IC50	=	1.5	nM	493.57	CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1	Homo sapiens	CHEMBL3396757	single protein format
CHEMBL1822309		IC50	=	2.0	nM	460.46	N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1cscn1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL437747		IC50	=	2.0	nM	513.52	CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1	Homo sapiens	CHEMBL902320	single protein format
CHEMBL3674700		IC50	=	2.0	nM	473.58	N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CO)CC3)n2)CC1	Homo sapiens	CHEMBL3705344	single protein format
CHEMBL4864618		IC50	=	2.0	nM	431.46	NC(=O)c1cnc(N[C@H]2CC[C@H](OCC(F)(F)F)CC2)nc1N[C@@H]1CCC[C@H](O)C1	Homo sapiens	CHEMBL4842273	single protein format
CHEMBL4853125		IC50	=	2.0	nM	363.46	CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@@H](O)C3)n2)CC1	Homo sapiens	CHEMBL4842273	single protein format
CHEMBL4878370		IC50	=	2.0	nM	377.49	CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CC[C@@H](C)[C@H](O)C3)n2)CC1	Homo sapiens	CHEMBL4842273	single protein format
CHEMBL1822146		IC50	=	2.0	nM	498.28	O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL1822149		IC50	=	2.0	nM	514.28	O=C(Cn1c(=O)ccc2cc(OC(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1	Homo sapiens	CHEMBL1825598	single protein format
CHEMBL3674715		IC50	=	2.4	nM	535.67	CS(=O)(=O)C[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CC#N)CC5)cccc43)n2)CC1	Homo sapiens	CHEMBL3705344	single protein format