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5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione

E3L000662
Internal ID: BDB000662
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000662/BDB000662.sdf
Basic Properties
Compound ID
E3L000662
Internal ID
BDB000662
Molecular formula
C11H9NO2
Molecular weight
187.198000
Exact mass
187.063329
XLogP
1.1621
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
Ki unknown 4130.00000000 nM
1 activity record(s) imported
InChIKey
KNEFHXSZIJKTPK-UHFFFAOYSA-N
SMILES
O=C1C(=O)N2CCCc3cccc1c32
Aliases
BDBM22855 (preferred) 5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione (source_name) BDBM22855 (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:BDBM22855 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22855 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID2786143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N2CCCc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000662/BDB000662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000662/BDB000662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000662/BDB000662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000662/BDB000662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000662/BDB000662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22855 Ki 4130 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1