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1-(3,4-Dichlorobenzyl)-4,6-dimethyl-isatin

E3L003990
Internal ID: BDB003990
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003990/BDB003990.sdf
Basic Properties
Compound ID
E3L003990
Internal ID
BDB003990
Molecular formula
C17H13Cl2NO2
Molecular weight
334.202000
Exact mass
333.032334
XLogP
4.3397
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 42000.00000000 nM
1 activity record(s) imported
InChIKey
YLTIMTDAACDJAV-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2=O
Aliases
BDBM89226 (preferred) 1-(3,4-Dichlorobenzyl)-4,6-dimethyl-isatin (source_name) BDBM89226 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM89226 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89226 Open - 10.7270/Q2HM571Q
PubChem CID53389328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2c(c1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003990/BDB003990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003990/BDB003990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003990/BDB003990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003990/BDB003990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003990/BDB003990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM89226 IC50 42000 nM Low DOI: 10.7270/Q2HM571Q 1