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BDBM50287364

E3L051050
Internal ID: BDB051050
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051050/BDB051050.sdf
Basic Properties
Compound ID
E3L051050
Internal ID
BDB051050
Molecular formula
C26H40N2O2
Molecular weight
412.618000
Exact mass
412.308979
XLogP
4.8194
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
12
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
RUIOMSMIWCEYGG-YGOYIFOWSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1
Aliases
BDBM50287364 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide (source_name) BDBM50287364 (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:BDBM50287364 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287364 Open - 10.1016/S0960-894X(96)00279-X
PubChem CID10070294 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051050/BDB051050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051050/BDB051050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051050/BDB051050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051050/BDB051050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051050/BDB051050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50287364 IC50 3000 nM Low DOI: 10.1016/S0960-894X(96)00279-X 1