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2-(4-Methoxyphenyl)quinazolin-4-ol

E3L044024
Internal ID: BDB044024
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044024/BDB044024.sdf
Basic Properties
Compound ID
E3L044024
Internal ID
BDB044024
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
3.0110
TPSA
55.2400
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 290.00000000 nM
3 activity record(s) imported
InChIKey
HETSSARHFAGODR-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(O)c3ccccc3n2)cc1
Aliases
BDBM50019166 (preferred) 2-(4-Methoxyphenyl)quinazolin-4-ol (source_name) BDBM50019166 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50019166 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50019166 Open - 10.1016/j.ejmech.2016.04.041; 10.1021/acs.jmedchem.9b00656; 10.7270/Q27H1PK7 PMID: 27163581; 31381853; 35306814
PubChem CID135430309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(O)c3ccccc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044024/BDB044024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044024/BDB044024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044024/BDB044024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044024/BDB044024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044024/BDB044024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50019166 IC50 290 nM Moderate DOI: 10.1021/acs.jmedchem.9b00656
PMID: 31381853 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50019166 IC50 2718 nM Low DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50019166 IC50 290 nM Moderate DOI: 10.7270/Q27H1PK7
PMID: 35306814 		1