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BDBM33066

E3L001707
Internal ID: BDB001707
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001707/BDB001707.sdf
Basic Properties
Compound ID
E3L001707
Internal ID
BDB001707
Molecular formula
C15H15Cl2N3O2S
Molecular weight
372.277000
Exact mass
371.026203
XLogP
2.8570
TPSA
53.5100
HBA / HBD
6 / 0
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 25000.00000000 nM
2 activity record(s) imported
InChIKey
FWYHMWQCWYBONJ-UHFFFAOYSA-N
SMILES
CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
Aliases
BDBM33066 (preferred) 2,5-Dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(1-pyrrolidinyl)benzo-1,4-quinone (source_name) BDBM33066 (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:BDBM33066 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33066 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1002248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001707/BDB001707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001707/BDB001707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001707/BDB001707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001707/BDB001707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001707/BDB001707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33066 IC50 25000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33066 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1