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BDBM50287359

E3L051045
Internal ID: BDB051045
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051045/BDB051045.sdf
Basic Properties
Compound ID
E3L051045
Internal ID
BDB051045
Molecular formula
C27H42N2O3
Molecular weight
442.644000
Exact mass
442.319543
XLogP
4.3117
TPSA
95.5800
HBA / HBD
4 / 4
Rotatable bonds
13
Heavy atoms / rings
32 / 2
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
MMGFQKAXPIEMEP-NGXZDTIWSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CCc1ccc(CO)c2ccccc12
Aliases
BDBM50287359 (preferred) (2R,4S,5S)-5-amino-N-butyl-4-hydroxy-9-[4-(hydroxymethyl)naphthalen-1-yl]-2,7,7-trimethylnonanamide (source_name) BDBM50287359 (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:BDBM50287359 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50287359 Open - 10.1016/S0960-894X(96)00279-X
PubChem CID44287871 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)CCc1ccc(CO)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051045/BDB051045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051045/BDB051045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051045/BDB051045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051045/BDB051045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051045/BDB051045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50287359 IC50 10000 nM Low DOI: 10.1016/S0960-894X(96)00279-X 1