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(2Z,4Z)-3-methyl-5-(pyridin-3-yl)penta-2,4-dienoic acid

E3L003736
Internal ID: BDB003736
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003736/BDB003736.sdf
Basic Properties
Compound ID
E3L003736
Internal ID
BDB003736
Molecular formula
C11H11NO2
Molecular weight
189.214000
Exact mass
189.078979
XLogP
2.1257
TPSA
50.1900
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
14 / 1
Activity summary
EC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
RFGMDOCXGCLNGA-PHSHQRSZSA-N
SMILES
CC(/C=C\c1cccnc1)=C/C(=O)O
Aliases
BDBM83999 (preferred) (2Z,4Z)-3-methyl-5-(pyridin-3-yl)penta-2,4-dienoic acid (source_name) BDBM83999 (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:BDBM83999 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83999 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID1557321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(/C=C\c1cccnc1)=C/C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003736/BDB003736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003736/BDB003736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003736/BDB003736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003736/BDB003736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003736/BDB003736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83999 EC50 11000 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83999 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1