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BDBM18303

E3L000380
Internal ID: BDB000380
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000380/BDB000380.sdf
Basic Properties
Compound ID
E3L000380
Internal ID
BDB000380
Molecular formula
C28H48N2O7
Molecular weight
524.699000
Exact mass
524.346152
XLogP
3.0991
TPSA
129.3400
HBA / HBD
8 / 3
Rotatable bonds
19
Heavy atoms / rings
37 / 1
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
CKOOPCQQFYOAEC-KAMZKSLDSA-N
SMILES
CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
Aliases
BDBM18303 (preferred) ethyl 3-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]propanoate (source_name) BDBM18303 (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:BDBM18303 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18303 Open - 10.1021/jm070314y PMID: 17824679
PubChem CID23626415 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000380/BDB000380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000380/BDB000380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000380/BDB000380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000380/BDB000380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000380/BDB000380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18303 IC50 4 nM Very high DOI: 10.1021/jm070314y
PMID: 17824679 		1