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BDBM33902

E3L001821
Internal ID: BDB001821
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001821/BDB001821.sdf
Basic Properties
Compound ID
E3L001821
Internal ID
BDB001821
Molecular formula
C15H18N4O3
Molecular weight
302.334000
Exact mass
302.137890
XLogP
2.1411
TPSA
96.9700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
LVKKWCOINMSBPK-UHFFFAOYSA-N
SMILES
COC(=O)c1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)[nH]1
Aliases
BDBM33902 (preferred) methyl 5-[(4-tert-butylbenzoyl)amino]-2H-1,2,4-triazole-3-carboxylate (source_name) BDBM33902 (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:BDBM33902 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33902 Open - 10.7270/Q21G0JQS
PubChem CID2314952 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001821/BDB001821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001821/BDB001821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001821/BDB001821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001821/BDB001821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001821/BDB001821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33902 IC50 10 nM Very high DOI: 10.7270/Q21G0JQS 1