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BDBM42221

E3L002116
Internal ID: BDB002116
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002116/BDB002116.sdf
Basic Properties
Compound ID
E3L002116
Internal ID
BDB002116
Molecular formula
C30H26N2O4
Molecular weight
478.548000
Exact mass
478.189257
XLogP
5.4769
TPSA
86.7100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2910.00000000 nM
2 activity record(s) imported
InChIKey
XJOPTGLQFWIKGR-UHFFFAOYSA-N
SMILES
O=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42221 (preferred) 2-[4-[3-(4-Hydroxyphenyl)prop-2-enoyl]anilino]-3-piperidin-1-ylnaphthalene-1,4-dione (source_name) BDBM42221 (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:BDBM42221 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42221 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID635448 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C=Cc1ccc(O)cc1)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002116/BDB002116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002116/BDB002116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002116/BDB002116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002116/BDB002116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002116/BDB002116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42221 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42221 IC50 2910 nM Low DOI: 10.7270/Q2JS9NZB 1