3D structures mapped by conservation among orthologs

[ Domain: "SH2" // SH2 ]

 PyMOL session

[ Domain: "(Phosphotyrosine protein) phosphatases II" // Y_phosphatase ]

 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
CHEMBL4858291		IC50	=	0.017	nM	420.97	C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(N)c4Cl)c(N)n3)CC2)[C@@H]1N	Homo sapiens	CHEMBL4823680	cell-based format
CHEMBL5287751		IC50	=	0.583	nM	437.37	Cc1nc(N2CCC3(CC2)OC[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl	Homo sapiens	CHEMBL5224181	single protein format
CHEMBL5414274		IC50	<	1.0	nM	452.57	N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2	Homo sapiens	CHEMBL5370164	assay format
CHEMBL5412259		IC50	=	1.0	nM	462.5	Cc1nc(N2CCC3(CC2)Cc2nc(O)ccc2[C@H]3N)c2ccnn2c1-c1cccc(F)c1F	Homo sapiens	CHEMBL5370517	single protein format
CHEMBL4752245		IC50	=	1.0	nM	597.14	Nc1nc(N2CCC3(CCC[C@H]3N)CC2)cnc1Sc1cccc(NC(=O)c2c(O)nc3n(c2=O)CCCC3)c1Cl	Homo sapiens	CHEMBL4668479	single protein format
CHEMBL5183738		IC50	=	1.0	nM	463.37	C[C@@H]1OCC2(CCN(c3nc4[nH]nc(-c5cccc(Cl)c5Cl)c4nc3CO)CC2)[C@@H]1N	Homo sapiens	CHEMBL5098594	cell-based format
CHEMBL5267582		IC50	=	2.0	nM	523.09	Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nc(C)sc7c6Cl)n[nH]c5n4)C[C@@H]32)n1	Homo sapiens	CHEMBL5260328	single protein format
CHEMBL4797428		IC50	=	2.0	nM	469.42	Cc1c(N2CCC3(CC2)Cc2ccccc2[C@H]3N)nc(C)n(-c2cccc(Cl)c2Cl)c1=O	Homo sapiens	CHEMBL4679469	cell-based format
CHEMBL5402623		IC50	=	2.0	nM	442.54	Cc1ccc(-c2c(C)nc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)c3ccnn23)c(F)c1	Homo sapiens	CHEMBL5370517	single protein format
CHEMBL5402432		IC50	=	2.0	nM	479.42	Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1cccc(Cl)c1Cl	Homo sapiens	CHEMBL5370517	single protein format
CHEMBL5204926		IC50	=	2.1	nM	451.38	N[C@@H]1COCC12CCN(c1cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n1)CC2	Homo sapiens	CHEMBL5096975	assay format
CHEMBL5439718		IC50	=	3.0	nM	452.57	N[C@@H]1Cc2ccccc2C12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2	Homo sapiens	CHEMBL5370164	assay format
CHEMBL5430267		IC50	=	3.0	nM	390.9	CC1(N)CCN(c2cnc3c(Sc4ccnc(N)c4Cl)n[nH]c3n2)CC1	Homo sapiens	CHEMBL5370164	assay format
CHEMBL5282278		IC50	=	3.0	nM	492.01	Cc1csc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccn7nccc7c6Cl)n[nH]c5n4)C[C@@H]32)n1	Homo sapiens	CHEMBL5260328	single protein format
CHEMBL5411170		IC50	=	3.0	nM	446.51	Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1ccc(F)cc1F	Homo sapiens	CHEMBL5370517	single protein format
CHEMBL5423545		IC50	=	3.0	nM	467.55	Cc1nc(N2CCC3(CC2)Cc2ncccc2[C@H]3N)c2ccnn2c1-c1ccc(F)c2cc[nH]c12	Homo sapiens	CHEMBL5370517	single protein format
CHEMBL4752599		IC50	=	3.0	nM	454.99	Nc1nc(N2CCC3(CC2)Cc2cnccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl	Homo sapiens	CHEMBL4668476	single protein format
CHEMBL5281311		IC50	=	3.0	nM	486.43	Cc1csc([C@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)C[C@@H]32)n1	Homo sapiens	CHEMBL5260328	single protein format
CHEMBL4741490		IC50	=	3.0	nM	459.94	N[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2[nH]nc(-c3ccc4ncsc4c3Cl)c2nc1CO	Homo sapiens	CHEMBL4668468	single protein format
CHEMBL4798989		IC50	=	3.0	nM	533.46	Cc1c(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)nc(C)n(-c2ccc(Oc3ccn(C)n3)c(Cl)c2Cl)c1=O	Homo sapiens	CHEMBL4668466	assay format