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BDBM33480

E3L001790
Internal ID: BDB001790
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001790/BDB001790.sdf
Basic Properties
Compound ID
E3L001790
Internal ID
BDB001790
Molecular formula
C11H9BrN4O3
Molecular weight
325.122000
Exact mass
323.985802
XLogP
1.6061
TPSA
96.9700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 3849.00000000 nM
2 activity record(s) imported
InChIKey
LXMVXHNZRJORHN-UHFFFAOYSA-N
SMILES
COC(=O)c1nnc(NC(=O)c2ccc(Br)cc2)[nH]1
Aliases
BDBM33480 (preferred) methyl 3-[(4-bromobenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate (source_name) BDBM33480 (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:BDBM33480 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33480 Open - 10.7270/Q2PV6HQB; 10.7270/Q21G0JQS
PubChem CID2316100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1nnc(NC(=O)c2ccc(Br)cc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001790/BDB001790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001790/BDB001790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001790/BDB001790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001790/BDB001790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001790/BDB001790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33480 IC50 3849 nM Low DOI: 10.7270/Q2PV6HQB 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33480 IC50 3849 nM Low DOI: 10.7270/Q21G0JQS 1