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BDBM5596

E3L000051
Internal ID: BDB000051
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000051/BDB000051.sdf
Basic Properties
Compound ID
E3L000051
Internal ID
BDB000051
Molecular formula
C29H25N5O5
Molecular weight
523.549000
Exact mass
523.185569
XLogP
3.1108
TPSA
128.7800
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
WTHBTFQJBVJOAO-QFIPXVFZSA-N
SMILES
Cc1cc(-c2cc3c(cc2Nc2cccc4c2C(=O)N([C@H]2CCC(=O)NC2=O)C4=O)N(C)C(=O)CC3)ccn1
Aliases
BDBM5596 (preferred) 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[[1-methyl-6-(2-methyl-4-pyridinyl)-2-oxo-3,4-dihydroquinolin-7-yl]amino]isoindole-1,3-dione (source_name) BDBM5596 (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:BDBM5596 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5596 Open - 10.7270/Q24X5DJ6
PubChem CID171554272 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)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000051/BDB000051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000051/BDB000051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000051/BDB000051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000051/BDB000051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000051/BDB000051.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:BDBM5596 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1