3D structures mapped by conservation among orthologs

[ Domain: "FKBP12-rapamycin-binding domain of FKBP-rapamycin-associated protein (FRAP)" // FRB_dom ]

 PyMOL session

[ Domain: "ARM repeat" // FAT ]

 PyMOL session

[ Domain: "Protein kinase" // PI3_PI4_kinase ]

 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
CHEMBL3645910		IC50	=	0.07	nM	505.0	CCc1ncnc(-c2cc(F)c(C(=O)N3CCN4CCC[C@H]4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	Homo sapiens	CHEMBL3706089	single protein format
CHEMBL558955		IC50	=	0.08	nM	586.65	COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(CO)cc5)cc4)nc32)CC1	Homo sapiens	CHEMBL1058638	cell-based format
CHEMBL566216		IC50	=	0.1	nM	499.58	CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21	Homo sapiens	CHEMBL1039195	cell-based format
CHEMBL585480		IC50	=	0.1	nM	513.6	CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(CCO)cc4)cc3)nc21	Homo sapiens	CHEMBL1039195	cell-based format
CHEMBL566004		IC50	=	0.1	nM	470.54	CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21	Homo sapiens	CHEMBL1039195	cell-based format
CHEMBL573157		IC50	=	0.11	nM	583.65	COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1	Homo sapiens	CHEMBL1047613	single protein format
CHEMBL600368		IC50	=	0.12	nM	582.67	O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1)Nc1cccnc1	Homo sapiens	CHEMBL1068272	single protein format
CHEMBL600367		IC50	=	0.12	nM	582.67	O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	Homo sapiens	CHEMBL1068272	single protein format
CHEMBL604123		IC50	=	0.12	nM	421.51	CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1	Homo sapiens	CHEMBL1068272	single protein format
CHEMBL3693444		IC50	=	0.15	nM	479.54	COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=O)O	Homo sapiens	CHEMBL3705655	single protein format
CHEMBL600366		IC50	=	0.16	nM	581.68	O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1	Homo sapiens	CHEMBL1068272	single protein format
CHEMBL573202		IC50	=	0.16	nM	583.65	COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1	Homo sapiens	CHEMBL1047613	single protein format
CHEMBL578645		IC50	=	0.17	nM	522.61	CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1	Homo sapiens	CHEMBL1047613	single protein format
CHEMBL1091596		IC50	=	0.18	nM	543.63	O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1	Homo sapiens	CHEMBL1108787	single protein format
CHEMBL575976		IC50	=	0.19	nM	524.51	O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1cccnc1	Homo sapiens	CHEMBL1047613	single protein format
CHEMBL606423		IC50	=	0.19	nM	548.65	CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1	Homo sapiens	CHEMBL1068272	single protein format
CHEMBL1095932		IC50	=	0.2	nM	522.61	CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1	Homo sapiens	CHEMBL1104613	cell-based format
CHEMBL3577911		IC50	=	0.2	nM	505.51	COc1ncc(-c2ccc3ncnc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	Homo sapiens	CHEMBL3579762	single protein format
CHEMBL577137		IC50	=	0.2	nM	534.62	CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1	Homo sapiens	CHEMBL1047613	single protein format
CHEMBL3645914		IC50	=	0.2	nM	493.97	CCc1ncnc(-c2cc(F)c(C(=O)N3CCC(CO)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	Homo sapiens	CHEMBL3706089	single protein format