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BDBM23722

E3L000700
Internal ID: BDB000700
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB000700/BDB000700.sdf
Basic Properties
Compound ID
E3L000700
Internal ID
BDB000700
Molecular formula
C12H10Cl2N2O
Molecular weight
269.131000
Exact mass
268.017018
XLogP
3.4952
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 12800.00000000 nM
1 activity record(s) imported
InChIKey
NTPKEXXMJVFTKE-UHFFFAOYSA-N
SMILES
Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
Aliases
BDBM23722 (preferred) 4-chloro-1-((4-chlorophenyl)carbonyl)-3,5-dimethyl-1H-pyrazole (source_name) BDBM23722 (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:BDBM23722 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM23722 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID685663 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000700/BDB000700.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000700/BDB000700.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000700/BDB000700.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000700/BDB000700.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000700/BDB000700.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM23722 IC50 12800 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1