< Back to small molecule database

BDBM34635

E3L001859
Internal ID: BDB001859
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001859/BDB001859.sdf
Basic Properties
Compound ID
E3L001859
Internal ID
BDB001859
Molecular formula
C18H24N2O3
Molecular weight
316.401000
Exact mass
316.178693
XLogP
4.0274
TPSA
59.5900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 3620.00000000 nM
2 activity record(s) imported
InChIKey
HGGSYJSJSPZXSF-UHFFFAOYSA-N
SMILES
CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12
Aliases
BDBM34635 (preferred) N-[4-(butylamino)-6,7-dimethoxynaphthalen-2-yl]acetamide (source_name) BDBM34635 (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:BDBM34635 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34635 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2253328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1cc(NC(C)=O)cc2cc(OC)c(OC)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001859/BDB001859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001859/BDB001859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001859/BDB001859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001859/BDB001859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001859/BDB001859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34635 IC50 3620 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34635 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1