< Back to small molecule database

BDBM733948

E3L037010
Internal ID: BDB037010
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037010/BDB037010.sdf
Basic Properties
Compound ID
E3L037010
Internal ID
BDB037010
Molecular formula
C17H16N6O4
Molecular weight
368.353000
Exact mass
368.123303
XLogP
-0.1716
TPSA
126.2900
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
LQECVCFZFDNEOL-UHFFFAOYSA-N
SMILES
Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
Aliases
BDBM733948 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-4-[(1-methyltriazol-4-yl)methylamino]isoindole-1,3-dione (source_name) BDBM733948 (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:BDBM733948 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733948 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733948 Open - 10.7270/Q2FN1BRK
PubChem CID138467273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037010/BDB037010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037010/BDB037010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037010/BDB037010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037010/BDB037010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037010/BDB037010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733948 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records