< Back to small molecule database

BDBM50180541

E3L047723
Internal ID: BDB047723
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB047723/BDB047723.sdf
Basic Properties
Compound ID
E3L047723
Internal ID
BDB047723
Molecular formula
C18H8ClN3O4
Molecular weight
365.732000
Exact mass
365.020333
XLogP
2.7628
TPSA
113.4700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 6000.00000000 nM
2 activity record(s) imported
InChIKey
XSHNMAJLFUDBAH-UHFFFAOYSA-N
SMILES
[N]C([N])=Nc1ccc(OC(=O)c2cc3cc([C]Cl)ccc3oc2=O)cc1
Aliases
BDBM50180541 (preferred) BDBM50180541 (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:BDBM50180541 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50180541 Open - 10.1016/j.ejmech.2020.112753; 10.7270/Q23B64TP PMID: 32883641; 37478556
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N]C([N])=Nc1ccc(OC(=O)c2cc3cc([C]Cl)ccc3oc2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047723/BDB047723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047723/BDB047723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047723/BDB047723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047723/BDB047723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047723/BDB047723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50180541 IC50 6000 nM Low DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50180541 IC50 6000 nM Low DOI: 10.7270/Q23B64TP
PMID: 37478556 		1