< Back to small molecule database

N,N-Bis(2-hydroxyethyl)-p-phenylenediamine

E3L003371
Internal ID: BDB003371
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003371/BDB003371.sdf
Basic Properties
Compound ID
E3L003371
Internal ID
BDB003371
Molecular formula
C10H16N2O2
Molecular weight
196.250000
Exact mass
196.121178
XLogP
0.0598
TPSA
69.7200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
14 / 1
Activity summary
IC50 unknown 88300.00000000 nM
2 activity record(s) imported
InChIKey
ISCYHXYLVTWDJT-UHFFFAOYSA-N
SMILES
Nc1ccc(N(CCO)CCO)cc1
Aliases
BDBM70984 (preferred) N,N-Bis(2-hydroxyethyl)-p-phenylenediamine (source_name) BDBM70984 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM70984 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70984 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID82057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(N(CCO)CCO)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003371/BDB003371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003371/BDB003371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003371/BDB003371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003371/BDB003371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003371/BDB003371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70984 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70984 IC50 88300 nM Low DOI: 10.7270/Q2JS9NZB 1