< Back to small molecule database

BDBM50330343

E3L052877
Internal ID: BDB052877
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052877/BDB052877.sdf
Basic Properties
Compound ID
E3L052877
Internal ID
BDB052877
Molecular formula
C27H43N3O5
Molecular weight
489.657000
Exact mass
489.320271
XLogP
2.8020
TPSA
121.9600
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
35 / 2
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
VROPGBJWKDHPPG-WQJYWUQFSA-N
SMILES
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21
Aliases
BDBM50330343 (preferred) Methyl (3r)-1-[(5s,6s,8r)-5-Amino-9-Butylamino-6-Hydroxy-3,3,8-Trimethyl-9-Oxo-Nonanoyl]-3,4-Dihydro-2h-Quinoline-3-Carboxylate (source_name) BDBM50330343 (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:BDBM50330343 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330343 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID24836809 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)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052877/BDB052877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052877/BDB052877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052877/BDB052877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052877/BDB052877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052877/BDB052877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330343 IC50 0.8 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1