< Back to small molecule database

BDBM50022942

E3L044319
Internal ID: BDB044319
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044319/BDB044319.sdf
Basic Properties
Compound ID
E3L044319
Internal ID
BDB044319
Molecular formula
C37H39N5O6
Molecular weight
649.748000
Exact mass
649.290034
XLogP
3.2086
TPSA
165.6700
HBA / HBD
7 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
NCRYZVVKCQAARP-CUPIEXAXSA-N
SMILES
O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1
Aliases
BDBM50022942 (preferred) {1-[1-((1S,2R)-1-Benzyl-2,3-dihydroxy-propylcarbamoyl)-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester (source_name) BDBM50022942 (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:BDBM50022942 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022942 Open - 10.1021/jm00389a004 PMID: 3295239
PubChem CID90663558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044319/BDB044319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044319/BDB044319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044319/BDB044319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044319/BDB044319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044319/BDB044319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022942 IC50 1000 nM Moderate DOI: 10.1021/jm00389a004
PMID: 3295239 		1