< Back to small molecule database

BDBM22845

E3L000652
Internal ID: BDB000652
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000652/BDB000652.sdf
Basic Properties
Compound ID
E3L000652
Internal ID
BDB000652
Molecular formula
C31H22N2O4
Molecular weight
486.527000
Exact mass
486.157957
XLogP
4.7364
TPSA
74.7600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
Ki unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
OGTUYARYUMRJAT-UHFFFAOYSA-N
SMILES
O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21
Aliases
BDBM22845 (preferred) 1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]phenyl}methyl)phenyl]methyl}-2,3-dihydro-1H-indole-2,3-dione (source_name) BDBM22845 (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:BDBM22845 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22845 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID3821945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000652/BDB000652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000652/BDB000652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000652/BDB000652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000652/BDB000652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000652/BDB000652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22845 Ki 10 nM Very high DOI: 10.1021/jm061471k
PMID: 17378546 		1