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BDBM50350924

E3L053592
Internal ID: BDB053592
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053592/BDB053592.sdf
Basic Properties
Compound ID
E3L053592
Internal ID
BDB053592
Molecular formula
C29H38FN3O5
Molecular weight
527.637000
Exact mass
527.279550
XLogP
3.5516
TPSA
114.1200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 5.20000000 nM
1 activity record(s) imported
InChIKey
XYTLPMNVNDXVQL-XDDUCGQKSA-N
SMILES
COC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1
Aliases
BDBM50350924 (preferred) methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate (source_name) BDBM50350924 (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:BDBM50350924 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350924 Open - 10.1016/j.bmcl.2011.06.043 PMID: 21741239
PubChem CID56659183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NCCO[C@@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053592/BDB053592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053592/BDB053592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053592/BDB053592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053592/BDB053592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053592/BDB053592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50350924 IC50 5.2 nM Very high DOI: 10.1016/j.bmcl.2011.06.043
PMID: 21741239 		1