< Back to small molecule database

BDBM6567

E3L000068
Internal ID: BDB000068
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000068/BDB000068.sdf
Basic Properties
Compound ID
E3L000068
Internal ID
BDB000068
Molecular formula
C29H24ClN5O5
Molecular weight
557.994000
Exact mass
557.146597
XLogP
3.7642
TPSA
128.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
40 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
UYUBRPJHKWILFL-UHFFFAOYSA-N
SMILES
Cc1nccc(-c2cc3c(cc2Nc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)c1Cl
Aliases
BDBM6567 (preferred) 4-((6-(3-Chloro-2-methylpyridin-4-yl)-1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM6567 (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:BDBM6567 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6567 Open - 10.7270/Q24X5DJ6
PubChem CID171554200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nccc(-c2cc3c(cc2Nc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000068/BDB000068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000068/BDB000068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000068/BDB000068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000068/BDB000068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000068/BDB000068.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:BDBM6567 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1