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BDBM50290649

E3L051162
Internal ID: BDB051162
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB051162/BDB051162.sdf
Basic Properties
Compound ID
E3L051162
Internal ID
BDB051162
Molecular formula
C29H44N2O2
Molecular weight
452.683000
Exact mass
452.340279
XLogP
5.3312
TPSA
75.3500
HBA / HBD
3 / 3
Rotatable bonds
12
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 39000.00000000 nM
1 activity record(s) imported
InChIKey
CJSNSSCOSAUHJH-XVMDFIFPSA-N
SMILES
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)CC(Cc1ccc(C(C)(C)C)cc1)c1ccccc1
Aliases
BDBM50290649 (preferred) (4S,5S)-5-amino-N-butyl-8-(4-tert-butylphenyl)-4-hydroxy-2-methyl-7-phenyloctanamide (source_name) BDBM50290649 (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:BDBM50290649 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50290649 Open - 10.1016/S0960-894X(97)10067-1
PubChem CID44325369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)CC(Cc1ccc(C(C)(C)C)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051162/BDB051162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051162/BDB051162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051162/BDB051162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051162/BDB051162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051162/BDB051162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50290649 IC50 39000 nM Low DOI: 10.1016/S0960-894X(97)10067-1 1