< Back to small molecule database

BDBM50008127

E3L043487
Internal ID: BDB043487
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043487/BDB043487.sdf
Basic Properties
Compound ID
E3L043487
Internal ID
BDB043487
Molecular formula
C34H52F2N6O6S
Molecular weight
710.889000
Exact mass
710.363711
XLogP
2.2201
TPSA
165.8100
HBA / HBD
7 / 5
Rotatable bonds
19
Heavy atoms / rings
49 / 3
Activity summary
IC50 unknown 0.35000000 nM
1 activity record(s) imported
InChIKey
ZAUCFWTWRBZAIR-JSRHHAARSA-N
SMILES
C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC
Aliases
BDBM50008127 (preferred) BDBM50008127 (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:BDBM50008127 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008127 Open - 10.1021/jm00079a001 PMID: 1732531
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCNCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)C(F)(F)C(=O)NC[C@@H](C)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043487/BDB043487.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043487/BDB043487.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043487/BDB043487.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043487/BDB043487.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043487/BDB043487.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50008127 IC50 0.35 nM Very high DOI: 10.1021/jm00079a001
PMID: 1732531 		1