< Back to small molecule database

BDBM50427041

E3L055695
Internal ID: BDB055695
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055695/BDB055695.sdf
Basic Properties
Compound ID
E3L055695
Internal ID
BDB055695
Molecular formula
C19H22N2O
Molecular weight
294.398000
Exact mass
294.173213
XLogP
3.3074
TPSA
35.5000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 > 100.00000000 nM
2 activity record(s) imported
InChIKey
YYQAYXMWMPNPOG-UHFFFAOYSA-N
SMILES
CC(O)CN1CC2c3ccccc3Nc3ccccc3C2C1
Aliases
BDBM50427041 (preferred) 1-(4,13-Diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-4-yl)propan-2-ol (source_name) BDBM50427041 (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:BDBM50427041 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427041 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID71716182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)CN1CC2c3ccccc3Nc3ccccc3C2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055695/BDB055695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055695/BDB055695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055695/BDB055695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055695/BDB055695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055695/BDB055695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427041 IC50 >100 nM Uncertain DOI: 10.1021/jm301706j
PMID: 23360239 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427041 Kd >500000 nM Low DOI: 10.1021/jm301706j
PMID: 23360239 		1