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BDBM33695

E3L001802
Internal ID: BDB001802
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001802/BDB001802.sdf
Basic Properties
Compound ID
E3L001802
Internal ID
BDB001802
Molecular formula
C11H9ClN4O3
Molecular weight
280.671000
Exact mass
280.036318
XLogP
1.4970
TPSA
96.9700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 1048.00000000 nM
1 activity record(s) imported
InChIKey
HTNXZTLBVIXWCB-UHFFFAOYSA-N
SMILES
COC(=O)c1nnc(NC(=O)c2ccccc2Cl)[nH]1
Aliases
BDBM33695 (preferred) methyl 3-[(2-chlorobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (source_name) BDBM33695 (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:BDBM33695 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33695 Open - 10.7270/Q21G0JQS
PubChem CID2314691 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnc(NC(=O)c2ccccc2Cl)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001802/BDB001802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001802/BDB001802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001802/BDB001802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001802/BDB001802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001802/BDB001802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33695 IC50 1048 nM Low DOI: 10.7270/Q21G0JQS 1