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BDBM32674

E3L001610
Internal ID: BDB001610
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001610/BDB001610.sdf
Basic Properties
Compound ID
E3L001610
Internal ID
BDB001610
Molecular formula
C21H14N6O
Molecular weight
366.384000
Exact mass
366.122909
XLogP
3.3675
TPSA
78.4900
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 973.00000000 nM
1 activity record(s) imported
InChIKey
XKJPYUYSROHYIL-UHFFFAOYSA-N
SMILES
O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)n1nnc2ccccc21
Aliases
BDBM32674 (preferred) 1-{[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]carbonyl}-1H-1,2,3-benzotriazole (source_name) BDBM32674 (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:BDBM32674 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32674 Open - 10.7270/Q2PV6HQB
PubChem CID1307930 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cn(-c2ccccc2)nc1-c1ccncc1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001610/BDB001610.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001610/BDB001610.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001610/BDB001610.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001610/BDB001610.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001610/BDB001610.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32674 IC50 973 nM Moderate DOI: 10.7270/Q2PV6HQB 1