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BDBM59372

E3L003071
Internal ID: BDB003071
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003071/BDB003071.sdf
Basic Properties
Compound ID
E3L003071
Internal ID
BDB003071
Molecular formula
C21H19N5O2S
Molecular weight
405.483000
Exact mass
405.125946
XLogP
3.6808
TPSA
85.8400
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
PNNPDXTXHQHWMF-UHFFFAOYSA-N
SMILES
C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1
Aliases
BDBM59372 (preferred) 2-{[4-allyl-5-(2-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-furylmethyl)acetamide (source_name) BDBM59372 (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:BDBM59372 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59372 Open - 10.7270/Q2HD7T4S
PubChem CID1094854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccc2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003071/BDB003071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003071/BDB003071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003071/BDB003071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003071/BDB003071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003071/BDB003071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59372 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1