< Back to small molecule database

BDBM50004401

E3L043231
Internal ID: BDB043231
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043231/BDB043231.sdf
Basic Properties
Compound ID
E3L043231
Internal ID
BDB043231
Molecular formula
C38H59N5O7S
Molecular weight
729.985000
Exact mass
729.413520
XLogP
5.1001
TPSA
171.7400
HBA / HBD
9 / 5
Rotatable bonds
19
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 305.00000000 nM
1 activity record(s) imported
InChIKey
PVTFSFOLZGVZIC-PMUGGPHNSA-N
SMILES
CCOC(=O)[C@@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Aliases
BDBM50004401 (preferred) BDBM50004401 (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:BDBM50004401 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50004401 Open - 10.1021/jm00093a009 PMID: 1495010
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)[C@@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043231/BDB043231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043231/BDB043231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043231/BDB043231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043231/BDB043231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043231/BDB043231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50004401 IC50 305 nM Moderate DOI: 10.1021/jm00093a009
PMID: 1495010 		1