< Back to small molecule database

BDBM627016

E3L031230
Internal ID: BDB031230
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031230/BDB031230.sdf
Basic Properties
Compound ID
E3L031230
Internal ID
BDB031230
Molecular formula
C14H16N4O3
Molecular weight
288.307000
Exact mass
288.122240
XLogP
0.1605
TPSA
89.2700
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 103.00000000 nM
2 activity record(s) imported
InChIKey
VEYCJQHCDPKBGB-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1
Aliases
BDBM627016 (preferred) 5-(4-acetylpiperazine-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one (source_name) BDBM627016 (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:BDBM627016 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627016 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627016 Open - 10.7270/Q2HD80T6
PubChem CID110400176 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031230/BDB031230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031230/BDB031230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031230/BDB031230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031230/BDB031230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031230/BDB031230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627016 Kd 103 nM Moderate DOI: 10.7270/Q2HD80T6 2 source records