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4-Chloro-7-methyl isatin

E3L000642
Internal ID: BDB000642
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000642/BDB000642.sdf
Basic Properties
Compound ID
E3L000642
Internal ID
BDB000642
Molecular formula
C9H6ClNO2
Molecular weight
195.605000
Exact mass
195.008706
XLogP
1.7832
TPSA
46.1700
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
Ki unknown 17200.00000000 nM
1 activity record(s) imported
InChIKey
MWCJCUFHPFXQLS-UHFFFAOYSA-N
SMILES
Cc1ccc(Cl)c2c1NC(=O)C2=O
Aliases
BDBM22835 (preferred) 4-Chloro-7-methyl isatin (source_name) BDBM22835 (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:BDBM22835 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22835 Open - 10.1021/jm061471k PMID: 17378546
PubChem CID1810509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Cl)c2c1NC(=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000642/BDB000642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000642/BDB000642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000642/BDB000642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000642/BDB000642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000642/BDB000642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22835 Ki 17200 nM Low DOI: 10.1021/jm061471k
PMID: 17378546 		1