< Back to small molecule database

BDBM50330352

E3L052886
Internal ID: BDB052886
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052886/BDB052886.sdf
Basic Properties
Compound ID
E3L052886
Internal ID
BDB052886
Molecular formula
C35H46N4O6
Molecular weight
618.775000
Exact mass
618.341735
XLogP
3.6727
TPSA
101.6000
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 0.29000000 nM
1 activity record(s) imported
InChIKey
DNDZDOQKOIGLKC-TXIALNMSSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
Aliases
BDBM50330352 (preferred) N-(2-(7-(((R)-1-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-6-oxopiperazin-2-yl)methoxy)-2,3,4,4a-tetrahydroquinolin-1(8aH)-yl)ethyl)acetamide (source_name) BDBM50330352 (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:BDBM50330352 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330352 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52944649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052886/BDB052886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052886/BDB052886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052886/BDB052886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052886/BDB052886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052886/BDB052886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330352 IC50 0.29 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1