< Back to small molecule database

BDBM50406408

E3L055248
Internal ID: BDB055248
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055248/BDB055248.sdf
Basic Properties
Compound ID
E3L055248
Internal ID
BDB055248
Molecular formula
C45H58N8O5
Molecular weight
791.010000
Exact mass
790.453017
XLogP
3.2661
TPSA
177.4200
HBA / HBD
7 / 6
Rotatable bonds
21
Heavy atoms / rings
58 / 5
Activity summary
Kd unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
JJCHUSVSNFOQEZ-FZTZLJACSA-N
SMILES
CCC(C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
Aliases
BDBM50406408 (preferred) BDBM50406408 (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:BDBM50406408 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406408 Open - 10.1021/jm00170a006 PMID: 2197411
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)CNC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055248/BDB055248.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055248/BDB055248.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055248/BDB055248.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055248/BDB055248.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055248/BDB055248.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406408 Kd 2.5 nM Very high DOI: 10.1021/jm00170a006
PMID: 2197411 		1