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BDBM6446

E3L000062
Internal ID: BDB000062
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000062/BDB000062.sdf
Basic Properties
Compound ID
E3L000062
Internal ID
BDB000062
Molecular formula
C28H24N6O5
Molecular weight
524.537000
Exact mass
524.180818
XLogP
2.3922
TPSA
135.4000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
39 / 6
Activity summary
EC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
GKLLIYQCCDBVGF-FQEVSTJZSA-N
SMILES
Cc1cc(-c2cc3c(cc2Nc2cccc4c2C(=O)N([C@H]2CCC(=O)NC2=O)C4=O)n(C)c(=O)n3C)ccn1
Aliases
BDBM6446 (preferred) (S)-4-((1,3-dimethyl-6-(2-methylpyridin-4-yl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)amino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM6446 (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:BDBM6446 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM6446 Open - 10.7270/Q24X5DJ6
PubChem CID171554176 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)n3C)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000062/BDB000062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000062/BDB000062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000062/BDB000062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000062/BDB000062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000062/BDB000062.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:BDBM6446 EC50 <10 nM Very high DOI: 10.7270/Q24X5DJ6 1