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Sepimostat

E3L054280
Internal ID: BDB054280
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB054280/BDB054280.sdf
Basic Properties
Compound ID
E3L054280
Internal ID
BDB054280
Molecular formula
C21H19N5O2
Molecular weight
373.416000
Exact mass
373.153875
XLogP
2.7142
TPSA
112.5900
HBA / HBD
6 / 4
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
Ki unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
QMRJOIUGPCVZPH-UHFFFAOYSA-N
SMILES
N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
Aliases
BDBM50369774 (preferred) Sepimostat (source_name) BDBM50369774 (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:BDBM50369774 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50369774 Open - 10.1016/j.ejmech.2020.112753 PMID: 32883641
PubChem CID108041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054280/BDB054280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054280/BDB054280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054280/BDB054280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054280/BDB054280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054280/BDB054280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50369774 Ki 21 nM High DOI: 10.1016/j.ejmech.2020.112753
PMID: 32883641 		1