< Back to small molecule database

BDBM627069

E3L031282
Internal ID: BDB031282
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031282/BDB031282.sdf
Basic Properties
Compound ID
E3L031282
Internal ID
BDB031282
Molecular formula
C16H14N4O3
Molecular weight
310.313000
Exact mass
310.106590
XLogP
2.0669
TPSA
106.8500
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
FSQMWKZYKHGDRS-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1
Aliases
BDBM627069 (preferred) 3-Acetamido-N-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzamide (source_name) BDBM627069 (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:BDBM627069 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627069 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627069 Open - 10.7270/Q2HD80T6
PubChem CID45729819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031282/BDB031282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031282/BDB031282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031282/BDB031282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031282/BDB031282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031282/BDB031282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627069 Kd 7 nM Very high DOI: 10.7270/Q2HD80T6 2 source records