< Back to small molecule database

BDBM50028316

E3L044593
Internal ID: BDB044593
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044593/BDB044593.sdf
Basic Properties
Compound ID
E3L044593
Internal ID
BDB044593
Molecular formula
C18H34N2O4
Molecular weight
342.480000
Exact mass
342.251858
XLogP
1.6557
TPSA
95.5000
HBA / HBD
4 / 3
Rotatable bonds
11
Heavy atoms / rings
24 / 0
Activity summary
IC50 > 330000.00000000 nM
1 activity record(s) imported
InChIKey
USRSDLOUCZONOA-BXCKNWRKSA-N
SMILES
CC(=O)C(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C
Aliases
BDBM50028316 (preferred) (3S)-4-acetyl-3-hydroxy-6-methyl-N-[(2R)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide (source_name) BDBM50028316 (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:BDBM50028316 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028316 Open - 10.1021/jm00175a006 PMID: 6767029
PubChem CID44340280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C(CC(C)C)[C@@H](O)CC(=O)N[C@H](C)C(=O)NCCC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044593/BDB044593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044593/BDB044593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044593/BDB044593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044593/BDB044593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044593/BDB044593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028316 IC50 >330000 nM Low DOI: 10.1021/jm00175a006
PMID: 6767029 		1