3D structures mapped by conservation among orthologs

[ Domain: "C2 domain" // PI3K_C2 ]

 PyMOL session

[ Domain: "ARM repeat" // PI3Ka ]

 PyMOL session

[ Domain: "Ubiquitin-like" // PI3K_rbd ]

 PyMOL session

[ Domain: "Ubiquitin-like" // PI3K_p85B ]

 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
CHEMBL4468379		IC50	=	0.0	nM	453.92	C[C@H](Nc1ncnc2[nH]cnc12)C1=Nc2cccc(Cl)c2S(=O)(=O)N1c1ccccc1	Homo sapiens	CHEMBL4351126	cell-based format
CHEMBL3704738		IC50	<	0.035	nM	529.69	Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4C4CN(C(C)C)CCN4C)cc2OCC3)n(C(C)C)n1	Homo sapiens	CHEMBL3705837	single protein format
CHEMBL4441003		IC50	=	0.04	nM	565.66	Cc1cccc2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL4351094	single protein format
CHEMBL3704739		IC50	=	0.048	nM	529.69	Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C)c4N4CCN(C)[C@H](C(C)C)C4)cc2OCC3)n(C(C)C)n1	Homo sapiens	CHEMBL3705837	single protein format
CHEMBL3403664		IC50	=	0.1	nM	462.51	C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1	Homo sapiens	CHEMBL3404165	cell-based format
CHEMBL4541570		IC50	=	0.1	nM	382.43	CC(Nc1ncnc2[nH]cnc12)c1cc2ccccn2c(=O)c1-c1ccccc1	Homo sapiens	CHEMBL4351077	single protein format
CHEMBL1086377		IC50	<	0.1	nM	582.73	CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1	Homo sapiens	CHEMBL2423424	single protein format
CHEMBL3704656		IC50	=	0.102	nM	516.57	Cc1nc(-c2cn3c(n2)-c2cnc(N4CCCC4C4CCCCN4C)cc2OCC3)n(CC(F)(F)F)n1	Homo sapiens	CHEMBL3705837	single protein format
CHEMBL3704723		IC50	=	0.16	nM	489.67	Cc1nc(-c2cn3c(n2)-c2ccc(N4CCC4[C@@H]4CCCN(C(C)C)C4)cc2OCC3)n(C(C)C)n1	Homo sapiens	CHEMBL3705837	single protein format
CHEMBL4166144		IC50	=	0.18	nM	557.58	COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F	Homo sapiens	CHEMBL4150390	single protein format
CHEMBL3967455		IC50	=	0.2	nM	590.62	Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3C(=O)Oc3cc(O)cc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL3888730	cell-based format
CHEMBL3969288		IC50	=	0.2	nM	501.55	Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnc6[nH]ccc6c5)c34)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL3888730	cell-based format
CHEMBL4443378		IC50	=	0.2	nM	540.63	CC[C@H](Nc1nc(N)nc(C)c1C#N)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1	Homo sapiens	CHEMBL4405141	single protein format
CHEMBL3985740		IC50	=	0.2	nM	509.57	Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cnn(CCCO)c5)c34)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL3888730	cell-based format
CHEMBL4451623		IC50	=	0.2	nM	526.6	CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1	Homo sapiens	CHEMBL4405141	single protein format
CHEMBL4450613		IC50	=	0.2	nM	575.63	CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(CCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1	Homo sapiens	CHEMBL4405141	single protein format
CHEMBL4449576		IC50	=	0.2	nM	496.55	C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)N2CCNCC2)c1-c1ccccc1	Homo sapiens	CHEMBL4428708	cell-based format
CHEMBL3895194		IC50	=	0.2	nM	593.67	Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cc(NS(C)(=O)=O)c6cc[nH]c6c5)c34)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL3888730	cell-based format
CHEMBL4470131		IC50	=	0.2	nM	389.85	C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2cc1-c1ccccc1	Homo sapiens	CHEMBL4351077	single protein format
CHEMBL3947405		IC50	=	0.2	nM	533.52	Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccn(CC(F)(F)F)n5)c34)n(-c3ccccc3)c(=O)c12	Homo sapiens	CHEMBL3888730	cell-based format