< Back to small molecule database

BDBM165

E3L000004
Internal ID: BDB000004
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000004/BDB000004.sdf
Basic Properties
Compound ID
E3L000004
Internal ID
BDB000004
Molecular formula
C29H25N5O4
Molecular weight
507.550000
Exact mass
507.190654
XLogP
4.0019
TPSA
113.4000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
WWONKAWUQZQATD-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cc3cc(C)n(C)c3cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccn1
Aliases
BDBM165 (preferred) 4-((1,2-dimethyl-5-(2-methylpyridin-4-yl)-1H-benzo[d]imidazol-6-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM165 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95365 ZBTB7A;FBI1;LRF;ZBTB7;ZNF857A
Zinc finger and BTB domain-containing protein 7A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM165 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM165 Open - 10.7270/Q24X5DJ6
PubChem CID178184970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc3cc(C)n(C)c3cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000004/BDB000004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000004/BDB000004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000004/BDB000004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000004/BDB000004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000004/BDB000004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Zinc finger and BTB domain-containing protein 7A
O95365
E3 ligase component 		BindingDB:BDBM165 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1