3D structures mapped by conservation among orthologs

[ Domain: "SH3" // SH3_1 ]

 PyMOL session

[ Domain: "SH2" // SH2 ]

 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
CHEMBL1171837		IC50	=	0.11	nM	532.57	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	Homo sapiens	CHEMBL4721778	single protein format
CHEMBL1241676		IC50	=	0.18	nM	329.79	Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1	Homo sapiens	CHEMBL1243973	single protein format
CHEMBL4075002		IC50	=	0.26	nM	510.69	CC(C)N1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	Homo sapiens	CHEMBL4056678	single protein format
CHEMBL45177		IC50	=	0.43	nM	482.63	CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	Homo sapiens	CHEMBL4056677	cell-based format
CHEMBL44577		IC50	<	0.5	nM	483.62	CN1CCN([C@H]2CC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	Homo sapiens	CHEMBL5128208	single protein format
CHEMBL1241481		IC50	<	1.0	nM	398.47	COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL1243973	single protein format
CHEMBL3647967		IC50	=	1.0	nM	454.53	C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	Homo sapiens	CHEMBL3887541	single protein format
CHEMBL5416410		IC50	<	1.0	nM	506.03	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O	Homo sapiens	CHEMBL1243973	single protein format
CHEMBL4208645		IC50	=	1.8	nM	487.56	Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](CO)C(=O)O)CC1	Homo sapiens	CHEMBL4180100	single protein format
CHEMBL388978		IC50	=	1.9	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328442	single protein format
CHEMBL3695571		IC50	<	2.0	nM	564.61	COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ncccc23)cc1	Homo sapiens	CHEMBL3707675	single protein format
CHEMBL1241484		IC50	=	2.0	nM	303.75	CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21	Homo sapiens	CHEMBL1243973	single protein format
CHEMBL1090975		IC50	<	2.0	nM	547.62	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1	Homo sapiens	CHEMBL3707675	single protein format
CHEMBL1241581		IC50	=	2.0	nM	324.39	COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N	Homo sapiens	CHEMBL1243973	single protein format
CHEMBL3695582		IC50	<	2.0	nM	563.62	COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1	Homo sapiens	CHEMBL3707675	single protein format
CHEMBL1093756		IC50	<	2.0	nM	533.59	CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1	Homo sapiens	CHEMBL3707675	single protein format
CHEMBL364623		IC50	=	2.0	nM	373.87	Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1	Homo sapiens	CHEMBL828514	single protein format
CHEMBL1090979		IC50	=	2.0	nM	561.65	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1	Homo sapiens	CHEMBL3707675	single protein format
CHEMBL4568087		IC50	=	2.8	nM	421.53	Cn1cc(-c2cnc3c(-c4csc(C(=O)N[C@@H]5CCCC[C@@H]5N)c4)cnn3c2)cn1	Homo sapiens	CHEMBL4479726	assay format
CHEMBL1214132		IC50	=	3.0	nM	559.63	Cc1nc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c4ccccc34)ccnc2[nH]c1=O	Homo sapiens	CHEMBL3707675	single protein format