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BDBM733959

E3L037021
Internal ID: BDB037021
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037021/BDB037021.sdf
Basic Properties
Compound ID
E3L037021
Internal ID
BDB037021
Molecular formula
C20H18N8O4
Molecular weight
434.416000
Exact mass
434.145101
XLogP
0.0141
TPSA
144.1100
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
MHZDXMDLXVEJSY-UHFFFAOYSA-N
SMILES
Cn1ccc(-n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)n1
Aliases
BDBM733959 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-({[1-(1-methyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl]methyl}amino)-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733959 (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:BDBM733959 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733959 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733959 Open - 10.7270/Q2FN1BRK
PubChem CID132118000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037021/BDB037021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037021/BDB037021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037021/BDB037021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037021/BDB037021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037021/BDB037021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733959 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records