< Back to small molecule database

BDBM50406474

E3L055256
Internal ID: BDB055256
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055256/BDB055256.sdf
Basic Properties
Compound ID
E3L055256
Internal ID
BDB055256
Molecular formula
C56H86N10O12S
Molecular weight
1123.429000
Exact mass
1122.614739
XLogP
3.2193
TPSA
307.5500
HBA / HBD
12 / 7
Rotatable bonds
33
Heavy atoms / rings
79 / 4
Activity summary
IC50 unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
YAHBTIXSJMYHMF-MRQREOCBSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
Aliases
BDBM50406474 (preferred) BDBM50406474 (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:BDBM50406474 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50406474 Open - 10.1021/jm00106a026 PMID: 1995887
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](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)C(C)C)C(=O)NCc1cccc[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055256/BDB055256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055256/BDB055256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055256/BDB055256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055256/BDB055256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055256/BDB055256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50406474 IC50 0.31 nM Very high DOI: 10.1021/jm00106a026
PMID: 1995887 		1