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BDBM22798

E3L000605
Internal ID: BDB000605
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000605/BDB000605.sdf
Basic Properties
Compound ID
E3L000605
Internal ID
BDB000605
Molecular formula
C18H18N2O2
Molecular weight
294.354000
Exact mass
294.136828
XLogP
3.2108
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 2880.00000000 nM
1 activity record(s) imported
InChIKey
NKKWAKKVEVLEPX-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C
Aliases
BDBM22798 (preferred) 1-{[(2,4,5-trimethylphenyl)amino]methyl}-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22798 (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:BDBM22798 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22798 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID2731127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(NCN2C(=O)C(=O)c3ccccc32)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000605/BDB000605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000605/BDB000605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000605/BDB000605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000605/BDB000605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000605/BDB000605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22798 Ki 2880 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1