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BDBM50328907

E3L052789
Internal ID: BDB052789
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052789/BDB052789.sdf
Basic Properties
Compound ID
E3L052789
Internal ID
BDB052789
Molecular formula
C34H36Cl3F3N4O4
Molecular weight
728.039000
Exact mass
726.175423
XLogP
7.2609
TPSA
92.7900
HBA / HBD
6 / 2
Rotatable bonds
13
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 0.17000000 nM
2 activity record(s) imported
InChIKey
GZQYUIFEHOFDNJ-FTJBHMTQSA-N
SMILES
Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cn2)c(Cl)c1
Aliases
BDBM50328907 (preferred) BDBM50328907 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00797 REN
Renin		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50328907 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50328907 Open - 10.1016/j.bmcl.2010.08.087 PMID: 20843690
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC(=O)CC(F)(F)F)ccc3Cl)C3CC3)cn2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052789/BDB052789.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052789/BDB052789.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052789/BDB052789.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052789/BDB052789.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052789/BDB052789.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328907 IC50 2.6 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50328907 IC50 0.17 nM Very high DOI: 10.1016/j.bmcl.2010.08.087
PMID: 20843690 		1