< Back to small molecule database

BDBM50146944

E3L046682
Internal ID: BDB046682
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB046682/BDB046682.sdf
Basic Properties
Compound ID
E3L046682
Internal ID
BDB046682
Molecular formula
C16H8BrCl2NO4
Molecular weight
429.053000
Exact mass
426.901375
XLogP
4.8202
TPSA
79.5400
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5000.00000000 nM
2 activity record(s) imported
InChIKey
RKHZSUUAAYJFJX-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(Cl)ccc1O)c1cc2cc(Cl)cc(Br)c2oc1=O
Aliases
BDBM50146944 (preferred) 8-bromo-6-chloro-N-(5-chloro-2-hydroxyphenyl)-2-oxochromene-3-carboxamide (source_name) BDBM50146944 (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:BDBM50146944 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50146944 Open - 10.1016/j.ejmech.2016.01.023; 10.7270/Q2Q52TMM PMID: 26827162; 34902735
PubChem CID127037856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cl)ccc1O)c1cc2cc(Cl)cc(Br)c2oc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046682/BDB046682.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046682/BDB046682.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046682/BDB046682.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046682/BDB046682.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046682/BDB046682.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50146944 IC50 5000 nM Low DOI: 10.7270/Q2Q52TMM
PMID: 34902735 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50146944 IC50 5000 nM Low DOI: 10.1016/j.ejmech.2016.01.023
PMID: 26827162 		1