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

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
CHEMBL5416410		IC50	=	1.3	nM	506.03	Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O	Homo sapiens	CHEMBL4412234	single protein format
CHEMBL591325		IC50	=	1.7	nM	483.57	CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c1N2	Homo sapiens	CHEMBL1049479	single protein format
CHEMBL1873475		IC50	=	2.2	nM	440.51	C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	Homo sapiens	CHEMBL3887546	single protein format
CHEMBL3647967		IC50	=	2.4	nM	454.53	C=CC(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1	Homo sapiens	CHEMBL3887546	single protein format
CHEMBL4577049		IC50	=	4.0	nM	592.7	Cc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12	Homo sapiens	CHEMBL4308764	single protein format
CHEMBL589630		IC50	=	4.5	nM	433.41	NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N	Homo sapiens	CHEMBL1049492	single protein format
CHEMBL4437906		IC50	=	8.0	nM	569.71	CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)c(C)c1C	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL4798527		IC50	=	9.0	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	CHEMBL4766170	single protein format
CHEMBL1171837		IC50	=	12.7	nM	532.57	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12	Homo sapiens	CHEMBL4721775	single protein format
CHEMBL388978		IC50	=	14.3	nM	466.54	CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	Homo sapiens	CHEMBL4328378	single protein format
CHEMBL4483095		IC50	=	26.0	nM	578.68	CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)cc3)c3ccccc32)CC1	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL47203		IC50	=	41.0	nM	482.63	CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1	Homo sapiens	CHEMBL814626	single protein format
CHEMBL4469360		IC50	=	42.0	nM	454.49	COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C)c5ccccc45)cc3C)cnn2c1	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL5407103		IC50	=	54.0	nM	430.47	CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1	Homo sapiens	CHEMBL5345895	single protein format
CHEMBL288441		IC50	=	63.0	nM	530.46	COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl	Homo sapiens	CHEMBL1244342	single protein format
CHEMBL4591137		IC50	=	70.0	nM	555.68	CCc1cc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)ccc1-c1n[nH]c(=O)cc1C	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL4555519		IC50	=	79.0	nM	548.05	CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)CC1	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL1762530		IC50	=	80.0	nM	490.61	Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1	Homo sapiens	CHEMBL1763678	single protein format
CHEMBL4518970		IC50	=	80.0	nM	562.07	Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)cc1Cl	Homo sapiens	CHEMBL4308759	single protein format
CHEMBL4106978		IC50	=	162.0	nM	535.53	Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12	Homo sapiens	CHEMBL4727420	single protein format