< Back to small molecule database

BDBM50434417

E3L055974
Internal ID: BDB055974
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055974/BDB055974.sdf
Basic Properties
Compound ID
E3L055974
Internal ID
BDB055974
Molecular formula
C31H47FN4O4
Molecular weight
558.739000
Exact mass
558.358134
XLogP
2.7216
TPSA
119.1300
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
RADDHQZPQLOLFQ-QTOHIZMFSA-N
SMILES
CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
Aliases
BDBM50434417 (preferred) BDBM50434417 (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:BDBM50434417 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434417 Open - 10.1016/j.bmc.2013.03.022 PMID: 23598247
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cc(F)ccc2C)CC1(C)C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055974/BDB055974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055974/BDB055974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055974/BDB055974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055974/BDB055974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055974/BDB055974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434417 IC50 1.6 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1