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BDBM32845

E3L001664
Internal ID: BDB001664
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001664/BDB001664.sdf
Basic Properties
Compound ID
E3L001664
Internal ID
BDB001664
Molecular formula
C14H12N4O3
Molecular weight
284.275000
Exact mass
284.090940
XLogP
1.6605
TPSA
78.6100
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
TZNSQCSCCALZRS-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1
Aliases
BDBM32845 (preferred) 6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl 4-methoxybenzenecarboxylate (source_name) BDBM32845 (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:BDBM32845 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32845 Open - 10.7270/Q21G0JQS
PubChem CID3265032 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Oc2cc(C)nn3cnnc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001664/BDB001664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001664/BDB001664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001664/BDB001664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001664/BDB001664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001664/BDB001664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32845 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1