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BDBM83888

E3L003626
Internal ID: BDB003626
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003626/BDB003626.sdf
Basic Properties
Compound ID
E3L003626
Internal ID
BDB003626
Molecular formula
C28H20N2O4
Molecular weight
448.478000
Exact mass
448.142307
XLogP
5.5677
TPSA
72.1100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 28900.00000000 nM
2 activity record(s) imported
InChIKey
LLJPZJHEYLELEQ-MOHJPFBDSA-N
SMILES
COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1
Aliases
BDBM83888 (preferred) methyl 2-{5-[(5-oxo-1,3-diphenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]-2-furyl}benzoate (source_name) BDBM83888 (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:BDBM83888 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83888 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID5736973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003626/BDB003626.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003626/BDB003626.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003626/BDB003626.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003626/BDB003626.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003626/BDB003626.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83888 IC50 28900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83888 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1