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4-Chloro-3,5-dimethylpyrazolyl 4-pyridyl ketone

E3L057422
Internal ID: BDB057422
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057422/BDB057422.sdf
Basic Properties
Compound ID
E3L057422
Internal ID
BDB057422
Molecular formula
C11H10ClN3O
Molecular weight
235.674000
Exact mass
235.051240
XLogP
2.2368
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 unknown 3990.00000000 nM
1 activity record(s) imported
InChIKey
YCKMMEWZFSKOHG-UHFFFAOYSA-N
SMILES
Cc1nn(C(=O)c2ccncc2)c(C)c1Cl
Aliases
BDBM50468633 (preferred) 4-Chloro-3,5-dimethylpyrazolyl 4-pyridyl ketone (source_name) BDBM50468633 (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:BDBM50468633 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468633 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID1223927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)c2ccncc2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057422/BDB057422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057422/BDB057422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057422/BDB057422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057422/BDB057422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057422/BDB057422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468633 IC50 3990 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1