< Back to small molecule database

BDBM627120

E3L031330
Internal ID: BDB031330
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031330/BDB031330.sdf
Basic Properties
Compound ID
E3L031330
Internal ID
BDB031330
Molecular formula
C17H16N4O4
Molecular weight
340.339000
Exact mass
340.117155
XLogP
2.6769
TPSA
116.0800
HBA / HBD
4 / 4
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
CJAWQOKZHFBZKV-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
Aliases
BDBM627120 (preferred) Ethyl 4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamoylamino]benzoate (source_name) BDBM627120 (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:BDBM627120 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627120 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627120 Open - 10.7270/Q2HD80T6
PubChem CID137526209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(NC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031330/BDB031330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031330/BDB031330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031330/BDB031330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031330/BDB031330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031330/BDB031330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627120 Kd 9 nM Very high DOI: 10.7270/Q2HD80T6 2 source records