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BDBM32728

E3L001623
Internal ID: BDB001623
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001623/BDB001623.sdf
Basic Properties
Compound ID
E3L001623
Internal ID
BDB001623
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 unknown 3927.00000000 nM
2 activity record(s) imported
InChIKey
JLDPLLXBILOCTH-UHFFFAOYSA-N
SMILES
COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)c1
Aliases
BDBM32728 (preferred) Benzotriazol-1-yl-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (source_name) BDBM32728 (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:BDBM32728 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32728 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID2140154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001623/BDB001623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001623/BDB001623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001623/BDB001623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001623/BDB001623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001623/BDB001623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32728 IC50 3927 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32728 IC50 3927 nM Low DOI: 10.7270/Q21G0JQS 1