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BDBM32068

E3L001553
Internal ID: BDB001553
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB001553/BDB001553.sdf
Basic Properties
Compound ID
E3L001553
Internal ID
BDB001553
Molecular formula
C25H22N6O2S
Molecular weight
470.558000
Exact mass
470.152495
XLogP
4.9978
TPSA
98.7200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 781.00000000 nM
1 activity record(s) imported
InChIKey
ILFXWPFVLVLRCY-UHFFFAOYSA-N
SMILES
CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21
Aliases
BDBM32068 (preferred) 1-Ethyl-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole-5-carboxylic acid;hydrochloride (source_name) BDBM32068 (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:BDBM32068 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32068 Open - 10.7270/Q2HD7T4S
PubChem CID2123260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001553/BDB001553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001553/BDB001553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001553/BDB001553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001553/BDB001553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001553/BDB001553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM32068 IC50 781 nM Moderate DOI: 10.7270/Q2HD7T4S 1