< Back to small molecule database

BDBM347309

E3L015833
Internal ID: BDB015833
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB015833/BDB015833.sdf
Basic Properties
Compound ID
E3L015833
Internal ID
BDB015833
Molecular formula
C37H51F3N4O8
Molecular weight
736.829000
Exact mass
736.365899
XLogP
3.8934
TPSA
183.1600
HBA / HBD
7 / 6
Rotatable bonds
20
Heavy atoms / rings
52 / 2
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
BYSOANGIHYKHGN-GJBWMSEYSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C
Aliases
BDBM347309 (preferred) BDBM347309 (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:BDBM347309 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM347309 Open - 10.7270/Q2HD7XR3
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)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1cccc(OC(F)(F)F)c1)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB015833/BDB015833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB015833/BDB015833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB015833/BDB015833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB015833/BDB015833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB015833/BDB015833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM347309 IC50 >30000 nM Low DOI: 10.7270/Q2HD7XR3 1