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Benzotriazol-1-yl-(1,3-diphenylpyrazol-4-yl)methanone

E3L001661
Internal ID: BDB001661
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001661/BDB001661.sdf
Basic Properties
Compound ID
E3L001661
Internal ID
BDB001661
Molecular formula
C22H15N5O
Molecular weight
365.396000
Exact mass
365.127660
XLogP
3.9725
TPSA
65.6000
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 4425.00000000 nM
2 activity record(s) imported
InChIKey
CYQKPQNCLCVFKT-UHFFFAOYSA-N
SMILES
O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)n1nnc2ccccc21
Aliases
BDBM32823 (preferred) Benzotriazol-1-yl-(1,3-diphenylpyrazol-4-yl)methanone (source_name) BDBM32823 (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:BDBM32823 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32823 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1409855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001661/BDB001661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001661/BDB001661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001661/BDB001661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001661/BDB001661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001661/BDB001661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32823 IC50 4425 nM Low DOI: 10.7270/Q21G0JQS 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32823 IC50 4425 nM Low DOI: 10.7270/Q2PV6HQB 1