< Back to small molecule database

BDBM50024189

E3L044516
Internal ID: BDB044516
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044516/BDB044516.sdf
Basic Properties
Compound ID
E3L044516
Internal ID
BDB044516
Molecular formula
C49H71N5O10
Molecular weight
890.132000
Exact mass
889.520093
XLogP
4.2617
TPSA
221.4900
HBA / HBD
10 / 7
Rotatable bonds
23
Heavy atoms / rings
64 / 6
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
LOGPOWZDQKSNSA-UMQJNBGPSA-N
SMILES
COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC12CC3CC(CC(C3)C1)C2
Aliases
BDBM50024189 (preferred) BDBM50024189 (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:BDBM50024189 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50024189 Open - 10.1021/jm00157a006 PMID: 3543358
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC12CC3CC(CC(C3)C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044516/BDB044516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044516/BDB044516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044516/BDB044516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044516/BDB044516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044516/BDB044516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50024189 IC50 300 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1