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BDBM18302

E3L000379
Internal ID: BDB000379
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000379/BDB000379.sdf
Basic Properties
Compound ID
E3L000379
Internal ID
BDB000379
Molecular formula
C27H46N2O7
Molecular weight
510.672000
Exact mass
510.330502
XLogP
3.0107
TPSA
140.3400
HBA / HBD
7 / 4
Rotatable bonds
19
Heavy atoms / rings
36 / 1
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
KESNNQSEPBXION-SWUCNREESA-N
SMILES
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC
Aliases
BDBM18302 (preferred) 4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butanoic acid (source_name) BDBM18302 (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:BDBM18302 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18302 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID10346255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000379/BDB000379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000379/BDB000379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000379/BDB000379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000379/BDB000379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000379/BDB000379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18302 IC50 3 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1