3D structures mapped by conservation among orthologs

[ Domain: "CRIB domain" // PBD ]

 PyMOL session

[ 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
CHEMBL388978		IC50	=	0.3	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4145887	single protein format
CHEMBL5091324		IC50	=	0.54	nM	465.91	CN(C)C(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	Homo sapiens	CHEMBL5476735	single protein format
CHEMBL3310505		IC50	<	1.0	nM	540.71	C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O	Homo sapiens	CHEMBL4271269	cell-based format
CHEMBL3218297		IC50	<	1.0	nM	422.49	CS(=O)(=O)O.O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1	Homo sapiens	CHEMBL3224490	single protein format
CHEMBL3597011		IC50	=	1.0	nM	401.9	CN1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3597013		IC50	=	2.8	nM	507.06	CCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3596921		IC50	=	3.0	nM	512.01	O=C(c1ccc(COc2ccccc2)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3596932		IC50	=	4.5	nM	401.9	CN1CCc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3609372		IC50	=	5.2	nM	479.93	CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1	Homo sapiens	CHEMBL3610932	assay format
CHEMBL3596930		IC50	=	5.8	nM	410.86	COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3cc(CCO)ccc3Cl)c2c1	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3596915		IC50	=	7.5	nM	440.33	O=C(c1ccc(Cl)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3596919		IC50	=	7.6	nM	435.92	O=C(c1ccc(CO)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3609327		IC50	=	7.7	nM	558.11	CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21	Homo sapiens	CHEMBL3611426	single protein format
CHEMBL3609326		IC50	=	8.3	nM	513.4	CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21	Homo sapiens	CHEMBL3611430	single protein format
CHEMBL4758500		IC50	=	9.8	nM	469.93	Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccncc5)n[nH]c4c3)c(Cl)c2)c1=O	Homo sapiens	CHEMBL4709468	cell-based format
CHEMBL3596922		IC50	=	12.0	nM	449.94	CN1CCC(n2cc(-c3cnc4[nH]cc(C(=O)c5ccc(CO)cc5Cl)c4c3)cn2)CC1	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3596914		IC50	=	13.0	nM	423.88	O=C(c1ccc(F)cc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL3128043		IC50	=	13.7	nM	490.64	Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1	Homo sapiens	CHEMBL3611420	single protein format
CHEMBL3596927		IC50	=	14.0	nM	473.92	COc1nn(C)cc1-c1cnc2[nH]cc(C(=O)c3ccc(COc4ccccn4)cc3Cl)c2c1	Homo sapiens	CHEMBL3598610	single protein format
CHEMBL4742230		IC50	=	16.0	nM	392.85	CNC(=O)c1n[nH]c2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)ccc12	Homo sapiens	CHEMBL4709468	cell-based format