< Back to small molecule database

BDBM5212

E3L000040
Internal ID: BDB000040
Activity data available Local docking-ready structure
Dock with O95365
Structure
/e3_file/ligand_db/generated/BDB000040/BDB000040.sdf
Basic Properties
Compound ID
E3L000040
Internal ID
BDB000040
Molecular formula
C26H21N7O5
Molecular weight
511.498000
Exact mass
511.160417
XLogP
2.6088
TPSA
148.4100
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
EC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
KWEDNUONNFCZIV-UHFFFAOYSA-N
SMILES
Cc1ncncc1Oc1ccc2c(cnn2C)c1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM5212 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-((1-methyl-5-((4-methylpyrimidin-5-yl)oxy)-1H-indazol-4-yl)amino)isoindoline-1,3-dione (source_name) BDBM5212 (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:BDBM5212 medium
; target=Zinc finger and BTB domain-containing protein 7A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM5212 Open - 10.7270/Q24X5DJ6
PubChem CID171554288 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncncc1Oc1ccc2c(cnn2C)c1Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000040/BDB000040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000040/BDB000040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000040/BDB000040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000040/BDB000040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000040/BDB000040.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:BDBM5212 EC50 >100 nM Uncertain DOI: 10.7270/Q24X5DJ6 1