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BDBM33433

E3L001743
Internal ID: BDB001743
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001743/BDB001743.sdf
Basic Properties
Compound ID
E3L001743
Internal ID
BDB001743
Molecular formula
C17H12N4O2
Molecular weight
304.309000
Exact mass
304.096026
XLogP
3.0832
TPSA
73.8100
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 3973.00000000 nM
2 activity record(s) imported
InChIKey
XWEWIQCAIBLPHV-UHFFFAOYSA-N
SMILES
Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21
Aliases
BDBM33433 (preferred) Benzotriazol-1-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (source_name) BDBM33433 (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:BDBM33433 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33433 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID1121978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1onc(-c2ccccc2)c1C(=O)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001743/BDB001743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001743/BDB001743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001743/BDB001743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001743/BDB001743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001743/BDB001743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33433 IC50 3973 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33433 IC50 3973 nM Low DOI: 10.7270/Q21G0JQS 1