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2-Chloro-6,7-dimethoxyquinazoline

E3L003177
Internal ID: BDB003177
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003177/BDB003177.sdf
Basic Properties
Compound ID
E3L003177
Internal ID
BDB003177
Molecular formula
C10H9ClN2O2
Molecular weight
224.647000
Exact mass
224.035255
XLogP
2.3004
TPSA
44.2400
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
KIAYGSLXVNBIFE-UHFFFAOYSA-N
SMILES
COc1cc2cnc(Cl)nc2cc1OC
Aliases
BDBM59478 (preferred) 2-Chloro-6,7-dimethoxyquinazoline (source_name) BDBM59478 (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:BDBM59478 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59478 Open - 10.7270/Q2HD7T4S
PubChem CID1818144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2cnc(Cl)nc2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003177/BDB003177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003177/BDB003177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003177/BDB003177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003177/BDB003177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003177/BDB003177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59478 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1