< Back to small molecule database

BDBM50368107

E3L054252
Internal ID: BDB054252
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054252/BDB054252.sdf
Basic Properties
Compound ID
E3L054252
Internal ID
BDB054252
Molecular formula
C39H57N5O7
Molecular weight
707.913000
Exact mass
707.425799
XLogP
4.2559
TPSA
178.0300
HBA / HBD
7 / 5
Rotatable bonds
19
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
BGPNTBTZDFVHQN-AYGOVYNNSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1
Aliases
BDBM50368107 (preferred) BDBM50368107 (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:BDBM50368107 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50368107 Open - 10.1021/jm00167a009 PMID: 2184238
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](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)O)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054252/BDB054252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054252/BDB054252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054252/BDB054252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054252/BDB054252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054252/BDB054252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50368107 IC50 2 nM Very high DOI: 10.1021/jm00167a009
PMID: 2184238 		1