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
CHEMBL5184000		IC50	=	0.85	nM	465.56	COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL5181536		IC50	=	0.98	nM	464.57	COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)cc4)c3n2)[C@@H](C)C1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL4790396		IC50	=	1.0	nM	426.55	CN1CCN(c2ccc(-c3ccn4c(-c5csc6nccnc56)cnc4c3)cc2)CC1	Homo sapiens	CHEMBL4727748	single protein format
CHEMBL3818173		IC50	=	1.2	nM	332.75	O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1	Homo sapiens	CHEMBL3820164	single protein format
CHEMBL5199417		IC50	=	1.2	nM	504.64	C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CN(C(=O)N6CCCC6)C[C@@H]5C)nc34)cn2)CCN1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL5181872		IC50	=	1.3	nM	482.56	COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL5186341		IC50	=	1.3	nM	465.56	COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL5171699		IC50	=	2.5	nM	406.54	C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CCC[C@@H]5C)nc34)cn2)CCN1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL5200241		IC50	=	2.9	nM	408.55	CN1CCC(n2cc(-c3cnc(N)c4c3CCN(C3CCCCC3)C4=O)cn2)CC1	Homo sapiens	CHEMBL5133124	single protein format
CHEMBL4638273		IC50	=	3.0	nM	430.51	COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C#N)cc(OC)c1OC	Homo sapiens	CHEMBL4626169	single protein format
CHEMBL4526828		IC50	=	3.0	nM	474.61	COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(OC)c1C(N)=O	Homo sapiens	CHEMBL4406751	single protein format
CHEMBL4575655		IC50	=	3.0	nM	434.52	COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O	Homo sapiens	CHEMBL4406751	single protein format
CHEMBL5186575		IC50	=	3.2	nM	394.52	Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2	Homo sapiens	CHEMBL5133124	single protein format
CHEMBL5205781		IC50	=	3.5	nM	394.52	Nc1ncc(-c2cnn(C3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2	Homo sapiens	CHEMBL5133124	single protein format
CHEMBL5205791		IC50	=	3.6	nM	440.56	C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)N[C@H]3CC[C@](C)(O)CC3)c2)cc1F	Homo sapiens	CHEMBL5133122	cell-based format
CHEMBL136106		IC50	=	4.0	nM	457.58	CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1	Homo sapiens	CHEMBL4815728	single protein format
CHEMBL4641207		IC50	=	4.0	nM	490.6	COc1cc(-c2cncc(-c3ccc(N4CCN(C(=O)N(C)C)CC4)cc3)c2C)cc(OC)c1OC	Homo sapiens	CHEMBL4626169	single protein format
CHEMBL5189461		IC50	=	4.4	nM	408.55	Nc1ncc(-c2cnn(CC3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2	Homo sapiens	CHEMBL5133124	single protein format
CHEMBL5188971		IC50	=	4.9	nM	479.59	CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1	Homo sapiens	CHEMBL5125830	cell-based format
CHEMBL4548795		IC50	=	5.0	nM	462.57	COc1cc(-c2cncc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c2C)cc(F)c1C(N)=O	Homo sapiens	CHEMBL4406751	single protein format