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BDBM32815

E3L001656
Internal ID: BDB001656
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001656/BDB001656.sdf
Basic Properties
Compound ID
E3L001656
Internal ID
BDB001656
Molecular formula
C23H17N5O2
Molecular weight
395.422000
Exact mass
395.138225
XLogP
3.9811
TPSA
74.8300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 50000.00000000 nM
2 activity record(s) imported
InChIKey
YKAFBQRMJLHRNK-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1
Aliases
BDBM32815 (preferred) 1-{[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}-1H-1,2,3-benzotriazole (source_name) BDBM32815 (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:BDBM32815 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32815 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1326637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001656/BDB001656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001656/BDB001656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001656/BDB001656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001656/BDB001656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001656/BDB001656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32815 IC50 >50000 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32815 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1