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BDBM627064

E3L031277
Internal ID: BDB031277
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031277/BDB031277.sdf
Basic Properties
Compound ID
E3L031277
Internal ID
BDB031277
Molecular formula
C15H14N4O2
Molecular weight
282.303000
Exact mass
282.111676
XLogP
1.6196
TPSA
103.7700
HBA / HBD
3 / 4
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
MHIZROLTSACZMG-UHFFFAOYSA-N
SMILES
Nc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
Aliases
BDBM627064 (preferred) 4-Amino-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)benzeneacetamide (source_name) BDBM627064 (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:BDBM627064 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627064 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627064 Open - 10.7270/Q2HD80T6
PubChem CID43620683 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031277/BDB031277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031277/BDB031277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031277/BDB031277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031277/BDB031277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031277/BDB031277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627064 Kd 1 nM Very high DOI: 10.7270/Q2HD80T6 2 source records