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BDBM6119

E3L000055
Internal ID: BDB000055
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000055/BDB000055.sdf
Basic Properties
Compound ID
E3L000055
Internal ID
BDB000055
Molecular formula
C30H27N5O6
Molecular weight
553.575000
Exact mass
553.196134
XLogP
2.4145
TPSA
137.8900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 6
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
IPWNGXFWEMLZBT-QFIPXVFZSA-N
SMILES
Cc1cc(-c2cc3c(cc2Nc2cccc4c2C(=O)N([C@H]2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)cn(C)c1=O
Aliases
BDBM6119 (preferred) (S)-4-((6-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-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) BDBM6119 (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:BDBM6119 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6119 Open - 10.7270/Q24X5DJ6
PubChem CID171554271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc3c(cc2Nc2cccc4c2C(=O)N([C@H]2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)cn(C)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000055/BDB000055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000055/BDB000055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000055/BDB000055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000055/BDB000055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000055/BDB000055.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:BDBM6119 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1