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BDBM38595

E3L001971
Internal ID: BDB001971
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001971/BDB001971.sdf
Basic Properties
Compound ID
E3L001971
Internal ID
BDB001971
Molecular formula
C16H13ClN2O2
Molecular weight
300.745000
Exact mass
300.066555
XLogP
3.1659
TPSA
44.1200
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DBGICQIDMMUZNS-UHFFFAOYSA-N
SMILES
Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O
Aliases
BDBM38595 (preferred) 2-[(4-Chlorophenoxy)methyl]-3-methyl-4(3H)-quinazolinone (source_name) BDBM38595 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM38595 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM38595 Open - 10.7270/Q2BC3WZZ
PubChem CID583515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(COc2ccc(Cl)cc2)nc2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001971/BDB001971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001971/BDB001971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001971/BDB001971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001971/BDB001971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001971/BDB001971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM38595 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1