< Back to small molecule database

BDBM34823

E3L001878
Internal ID: BDB001878
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001878/BDB001878.sdf
Basic Properties
Compound ID
E3L001878
Internal ID
BDB001878
Molecular formula
C20H25ClN2O2
Molecular weight
360.885000
Exact mass
360.160456
XLogP
4.9596
TPSA
33.7300
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
QQWGJAPOKIMOPE-UHFFFAOYSA-N
SMILES
CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
Aliases
BDBM34823 (preferred) N-(3-chloro-5-ethoxy-4-methoxybenzyl)-N-[4-(1-pyrrolidinyl)phenyl]amine (source_name) BDBM34823 (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:BDBM34823 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34823 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID979664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001878/BDB001878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001878/BDB001878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001878/BDB001878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001878/BDB001878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001878/BDB001878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34823 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34823 IC50 >100000 nM Low DOI: 10.7270/Q2JS9NZB 1