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3-(2-furyl)-4H-pyrazol-4-one N-phenylhydrazone

E3L003200
Internal ID: BDB003200
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003200/BDB003200.sdf
Basic Properties
Compound ID
E3L003200
Internal ID
BDB003200
Molecular formula
C13H10N4O
Molecular weight
238.250000
Exact mass
238.085461
XLogP
4.0851
TPSA
66.5400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DJDSRWDJUBNKDU-UHFFFAOYSA-N
SMILES
c1ccc(N=Nc2c[nH]nc2-c2ccco2)cc1
Aliases
BDBM59501 (preferred) 3-(2-furyl)-4H-pyrazol-4-one N-phenylhydrazone (source_name) BDBM59501 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59501 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59501 Open - 10.7270/Q2HD7T4S
PubChem CID3803348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(N=Nc2c[nH]nc2-c2ccco2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003200/BDB003200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003200/BDB003200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003200/BDB003200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003200/BDB003200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003200/BDB003200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59501 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1