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BDBM733950

E3L037012
Internal ID: BDB037012
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037012/BDB037012.sdf
Basic Properties
Compound ID
E3L037012
Internal ID
BDB037012
Molecular formula
C24H23N7O4
Molecular weight
473.493000
Exact mass
473.181152
XLogP
1.4901
TPSA
139.1800
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
WBSGQFUWOWEPTQ-UHFFFAOYSA-N
SMILES
CC(Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)c1ccccn1
Aliases
BDBM733950 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-4-[[1-(2-pyridin-2-ylpropyl)triazol-4-yl]methylamino]isoindole-1,3-dione (source_name) BDBM733950 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733950 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733950 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733950 Open - 10.7270/Q2FN1BRK
PubChem CID132118566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)c1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037012/BDB037012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037012/BDB037012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037012/BDB037012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037012/BDB037012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037012/BDB037012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733950 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records