3D structures mapped by conservation among orthologs

[ Domain: "Presenilin family intramembrane aspartate proteases" // Presenilin ]

 PyMOL session

[ Domain: "Presenilin family intramembrane aspartate proteases" // UNK_F_TYPE ]

 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
CHEMBL1091513		IC50	=	0.65	nM	517.93	O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F	Homo sapiens	CHEMBL5210506	single protein format
CHEMBL3942982		IC50	=	3.34	nM	522.47	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(C(F)(F)F)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL2159510		IC50	=	5.0	nM	521.0	CCS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	Homo sapiens	CHEMBL2160914	cell-based format
CHEMBL3893460		IC50	=	5.48	nM	488.92	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3890783		IC50	=	5.78	nM	505.38	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)c(Cl)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3951810		IC50	=	7.84	nM	538.93	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4C(F)(F)F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL2159509		IC50	=	8.0	nM	535.03	CC(C)S(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	Homo sapiens	CHEMBL2160914	cell-based format
CHEMBL2159689		IC50	=	8.0	nM	501.94	CNC(=O)OCC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12	Homo sapiens	CHEMBL2160914	cell-based format
CHEMBL3959250		IC50	=	8.35	nM	504.48	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3980608		IC50	=	9.1	nM	520.94	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(Cl)cc4C(F)(F)F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3929506		IC50	=	10.0	nM	538.93	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(Cl)c(F)c4C(F)(F)F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3948397		IC50	=	11.0	nM	522.47	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)c(F)c4F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3978667		IC50	=	11.1	nM	500.96	COc1cc(Cl)c(F)cc1[C@H]1CC[C@@H]([C@H](C)N2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)O1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3962470		IC50	=	11.4	nM	488.92	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4cc(F)c(Cl)cc4F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3906008		IC50	=	13.3	nM	474.9	Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4cc(F)c(Cl)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3955146		IC50	=	14.3	nM	486.49	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(C(F)(F)F)cc4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3917064		IC50	=	14.5	nM	536.94	Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)[C@@H]2CC[C@H](c4ccc(Cl)cc4OC(F)(F)F)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3976595		IC50	=	15.0	nM	516.52	COc1cc(C(F)(F)F)ccc1[C@H]1CC[C@@H]([C@H](C)N2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)O1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3925476		IC50	=	15.7	nM	490.46	Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4ccc(C(F)(F)F)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format
CHEMBL3979115		IC50	=	16.0	nM	508.45	Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@H]2CC[C@H](c4cc(F)c(C(F)(F)F)c(F)c4)O2)C3=O)cn1	Homo sapiens	CHEMBL3887616	cell-based format