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BDBM32824

E3L001662
Internal ID: BDB001662
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001662/BDB001662.sdf
Basic Properties
Compound ID
E3L001662
Internal ID
BDB001662
Molecular formula
C11H12N4O3
Molecular weight
248.242000
Exact mass
248.090940
XLogP
0.5660
TPSA
92.2600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 376.00000000 nM
2 activity record(s) imported
InChIKey
ITJOJULATKBZRP-UHFFFAOYSA-N
SMILES
COc1cc(OC)cc(C(=O)n2cnnc2N)c1
Aliases
BDBM32824 (preferred) (3-Amino-1,2,4-triazol-4-yl)-(3,5-dimethoxyphenyl)methanone (source_name) BDBM32824 (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:BDBM32824 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32824 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID936917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)cc(C(=O)n2cnnc2N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001662/BDB001662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001662/BDB001662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001662/BDB001662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001662/BDB001662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001662/BDB001662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32824 IC50 376 nM Moderate DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32824 IC50 376 nM Moderate DOI: 10.7270/Q2PV6HQB 1