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BDBM50468632

E3L057421
Internal ID: BDB057421
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB057421/BDB057421.sdf
Basic Properties
Compound ID
E3L057421
Internal ID
BDB057421
Molecular formula
C18H23ClN2O
Molecular weight
318.848000
Exact mass
318.149891
XLogP
4.7957
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 1010.00000000 nM
1 activity record(s) imported
InChIKey
RFAYOJJBVSPOFY-GFCCVEGCSA-N
SMILES
Cc1nn(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1Cl
Aliases
BDBM50468632 (preferred) (2R)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one (source_name) BDBM50468632 (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:BDBM50468632 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468632 Open - 10.1016/j.ejmech.2018.07.002 PMID: 30015078
PubChem CID145987231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057421/BDB057421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057421/BDB057421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057421/BDB057421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057421/BDB057421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057421/BDB057421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50468632 IC50 1010 nM Low DOI: 10.1016/j.ejmech.2018.07.002
PMID: 30015078 		1