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BDBM4201

E3L000014
Internal ID: BDB000014
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000014/BDB000014.sdf
Basic Properties
Compound ID
E3L000014
Internal ID
BDB000014
Molecular formula
C28H22FN5O5
Molecular weight
527.512000
Exact mass
527.160497
XLogP
3.5328
TPSA
122.6300
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
EC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
WZPDSZGYLXZFEK-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cc3ncn(C)c3cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1F
Aliases
BDBM4201 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((5-(3-fluoro-4-methoxyphenyl)-1-methyl-1H-benzo[d]imidazol-6-yl)amino)isoindoline-1,3-dione (source_name) BDBM4201 (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:BDBM4201 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM4201 Open - 10.7270/Q24X5DJ6
PubChem CID171554209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cc3ncn(C)c3cc2Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000014/BDB000014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000014/BDB000014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000014/BDB000014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000014/BDB000014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000014/BDB000014.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:BDBM4201 EC50 55 nM High DOI: 10.7270/Q24X5DJ6 1