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BDBM53136

E3L002985
Internal ID: BDB002985
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002985/BDB002985.sdf
Basic Properties
Compound ID
E3L002985
Internal ID
BDB002985
Molecular formula
C23H23N3O2
Molecular weight
373.456000
Exact mass
373.179027
XLogP
4.9896
TPSA
69.4000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 23500.00000000 nM
2 activity record(s) imported
InChIKey
MBYJRMQOVNDORI-UHFFFAOYSA-N
SMILES
CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
Aliases
BDBM53136 (preferred) 7-ethoxy-3-N-[(4-methoxyphenyl)methyl]acridine-3,9-diamine (source_name) BDBM53136 (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:BDBM53136 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53136 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2885134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002985/BDB002985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002985/BDB002985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002985/BDB002985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002985/BDB002985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002985/BDB002985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53136 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53136 IC50 23500 nM Low DOI: 10.7270/Q2JS9NZB 1