< Back to small molecule database

BDBM50009882

E3L043591
Internal ID: BDB043591
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043591/BDB043591.sdf
Basic Properties
Compound ID
E3L043591
Internal ID
BDB043591
Molecular formula
C51H60N4O6
Molecular weight
825.063000
Exact mass
824.451286
XLogP
7.6433
TPSA
145.8600
HBA / HBD
6 / 5
Rotatable bonds
20
Heavy atoms / rings
61 / 5
Activity summary
IC50 unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
DEKASTZDMCFHIL-NDTXXLJKSA-N
SMILES
CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
Aliases
BDBM50009882 (preferred) BDBM50009882 (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:BDBM50009882 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50009882 Open - 10.1021/jm00108a004 PMID: 1901910
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(=O)OCc1ccccc1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043591/BDB043591.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043591/BDB043591.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043591/BDB043591.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043591/BDB043591.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043591/BDB043591.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009882 IC50 248 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50009882 IC50 150 nM Moderate DOI: 10.1021/jm00108a004
PMID: 1901910 		1