< Back to small molecule database

BDBM50434418

E3L055975
Internal ID: BDB055975
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055975/BDB055975.sdf
Basic Properties
Compound ID
E3L055975
Internal ID
BDB055975
Molecular formula
C32H49FN4O4
Molecular weight
572.766000
Exact mass
572.373784
XLogP
2.9676
TPSA
119.1300
HBA / HBD
6 / 4
Rotatable bonds
9
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1.70000000 nM
1 activity record(s) imported
InChIKey
ZQSNFIDVGKQLCF-MTVVADMESA-N
SMILES
Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)C(C)C)CC1=O
Aliases
BDBM50434418 (preferred) BDBM50434418 (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:BDBM50434418 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434418 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 Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)C(C)C)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055975/BDB055975.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055975/BDB055975.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055975/BDB055975.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055975/BDB055975.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055975/BDB055975.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50434418 IC50 1.7 nM Very high DOI: 10.1016/j.bmc.2013.03.022
PMID: 23598247 		1