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BDBM59455

E3L003154
Internal ID: BDB003154
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003154/BDB003154.sdf
Basic Properties
Compound ID
E3L003154
Internal ID
BDB003154
Molecular formula
C17H12N2O2S
Molecular weight
308.362000
Exact mass
308.061949
XLogP
4.1029
TPSA
50.9300
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
STBCNNBWHZGPPB-UHFFFAOYSA-N
SMILES
Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
Aliases
BDBM59455 (preferred) 3-(3-methylphenyl)-2-sulfanylidene-1H-benzofuro[3,2-d]pyrimidin-4-one (source_name) BDBM59455 (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:BDBM59455 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59455 Open - 10.7270/Q2HD7T4S
PubChem CID7120053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003154/BDB003154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003154/BDB003154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003154/BDB003154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003154/BDB003154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003154/BDB003154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59455 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1