< Back to small molecule database

BDBM50368142

E3L054258
Internal ID: BDB054258
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054258/BDB054258.sdf
Basic Properties
Compound ID
E3L054258
Internal ID
BDB054258
Molecular formula
C46H58N8O8
Molecular weight
851.018000
Exact mass
850.437761
XLogP
4.3632
TPSA
248.8500
HBA / HBD
10 / 10
Rotatable bonds
21
Heavy atoms / rings
62 / 5
Activity summary
IC50 unknown 810.00000000 nM
1 activity record(s) imported
InChIKey
KFLQWSKRZKTYNE-VRNBALPTSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)NC
Aliases
BDBM50368142 (preferred) BDBM50368142 (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:BDBM50368142 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368142 Open - 10.1021/jm00171a033 PMID: 2202828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)n1c(O)ccc(NC(O)OCc2ccccc2)c(=O)[nH]c(Cc2ccccc2)c1O)C(=O)NC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054258/BDB054258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054258/BDB054258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054258/BDB054258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054258/BDB054258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054258/BDB054258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368142 IC50 810 nM Moderate DOI: 10.1021/jm00171a033
PMID: 2202828 		1