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BDBM6132

E3L000058
Internal ID: BDB000058
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000058/BDB000058.sdf
Basic Properties
Compound ID
E3L000058
Internal ID
BDB000058
Molecular formula
C28H26N6O5
Molecular weight
526.553000
Exact mass
526.196468
XLogP
2.4493
TPSA
133.7100
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
WWCJLGYHNVVEBB-NRFANRHFSA-N
SMILES
Cc1nn(C)cc1-c1cc2c(cc1Nc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)N(C)C(=O)CC2
Aliases
BDBM6132 (preferred) (S)-4-((6-(1,3-dimethyl-1H-pyrazol-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) BDBM6132 (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:BDBM6132 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6132 Open - 10.7270/Q24X5DJ6
PubChem CID171554277 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)cc1-c1cc2c(cc1Nc1cccc3c1C(=O)N([C@H]1CCC(=O)NC1=O)C3=O)N(C)C(=O)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000058/BDB000058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000058/BDB000058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000058/BDB000058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000058/BDB000058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000058/BDB000058.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:BDBM6132 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1