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BDBM59440

E3L003139
Internal ID: BDB003139
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003139/BDB003139.sdf
Basic Properties
Compound ID
E3L003139
Internal ID
BDB003139
Molecular formula
C23H19N5O4
Molecular weight
429.436000
Exact mass
429.143704
XLogP
3.6653
TPSA
123.0800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
HQSJIZOFEUJXHR-SFQUDFHCSA-N
SMILES
C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1
Aliases
BDBM59440 (preferred) N-Allyl-2-cyano-3-(3-(4-meo-3-nitrophenyl)-1-phenyl-1H-pyrazol-4-YL)acrylamide (source_name) BDBM59440 (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:BDBM59440 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59440 Open - 10.7270/Q2HD7T4S
PubChem CID6511847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003139/BDB003139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003139/BDB003139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003139/BDB003139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003139/BDB003139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003139/BDB003139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59440 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1