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BDBM6130

E3L000057
Internal ID: BDB000057
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000057/BDB000057.sdf
Basic Properties
Compound ID
E3L000057
Internal ID
BDB000057
Molecular formula
C29H26N6O5
Molecular weight
538.564000
Exact mass
538.196468
XLogP
2.9388
TPSA
133.7100
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 7
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
IDALOGQZDJPGDQ-QFIPXVFZSA-N
SMILES
CN1C(=O)CCc2cc(-c3cnn(C4CC4)c3)c(Nc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc21
Aliases
BDBM6130 (preferred) (S)-4-((6-(1-cyclopropyl-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) BDBM6130 (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:BDBM6130 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6130 Open - 10.7270/Q24X5DJ6
PubChem CID171554276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCc2cc(-c3cnn(C4CC4)c3)c(Nc3cccc4c3C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000057/BDB000057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000057/BDB000057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000057/BDB000057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000057/BDB000057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000057/BDB000057.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:BDBM6130 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1