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BDBM22801

E3L000608
Internal ID: BDB000608
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000608/BDB000608.sdf
Basic Properties
Compound ID
E3L000608
Internal ID
BDB000608
Molecular formula
C18H18N2O5
Molecular weight
342.351000
Exact mass
342.121572
XLogP
2.3113
TPSA
77.1000
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 2690.00000000 nM
1 activity record(s) imported
InChIKey
PMOXSSDYTPGESZ-UHFFFAOYSA-N
SMILES
COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
Aliases
BDBM22801 (preferred) 1-{[(3,4,5-trimethoxyphenyl)amino]methyl}-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22801 (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:BDBM22801 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22801 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID2731732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NCN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000608/BDB000608.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000608/BDB000608.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000608/BDB000608.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000608/BDB000608.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000608/BDB000608.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22801 Ki 2690 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1