3D structures mapped by conservation among orthologs

[ Domain: "SH3" // SH3_1 ]

 PyMOL session

[ Domain: "F-actin binding domain of Abl" // F_actin_bind ]

 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
CHEMBL288441		IC50	=	0.5	nM	530.46	COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	Homo sapiens	CHEMBL1244324	single protein format
CHEMBL2324924		IC50	=	1.0	nM	532.57	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL4798527		IC50	=	4.0	nM	548.57	Cc1ccc(NC(=O)c2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1nn([C@H]2CC[C@H](O)CC2)c2ncnc(N)c12	Homo sapiens	CHEMBL4766153	single protein format
CHEMBL2324926		IC50	=	6.0	nM	537.55	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324930		IC50	=	8.0	nM	532.57	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324925		IC50	=	10.0	nM	537.55	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324927		IC50	=	12.0	nM	536.56	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324928		IC50	=	14.0	nM	497.53	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324923		IC50	=	15.0	nM	537.55	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324931		IC50	=	18.0	nM	561.61	Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324929		IC50	=	36.0	nM	512.54	CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL2324932		IC50	=	40.0	nM	461.45	Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL388978		IC50	=	75.9	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL3820470	single protein format
CHEMBL941		IC50	=	272.0	nM	493.62	Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1	Homo sapiens	CHEMBL3877208	cell-based format
CHEMBL2321908		IC50	=	298.0	nM	552.56	Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1	Homo sapiens	CHEMBL2330092	single protein format
CHEMBL4281823		IC50	=	306.0	nM	481.48	CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21	Homo sapiens	CHEMBL4261400	single protein format
CHEMBL5417444		IC50	=	493.0	nM	453.45	COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1	Homo sapiens	CHEMBL5345789	single protein format
CHEMBL4473548		IC50	=	540.0	nM	494.59	C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21	Homo sapiens	CHEMBL4373573	cell-based format
CHEMBL4465918		IC50	=	685.0	nM	563.48	O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21	Homo sapiens	CHEMBL4373573	cell-based format
CHEMBL2380834		IC50	=	863.0	nM	492.43	O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F	Homo sapiens	CHEMBL2384609	single protein format