< Back to small molecule database

BDBM627128

E3L031338
Internal ID: BDB031338
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031338/BDB031338.sdf
Basic Properties
Compound ID
E3L031338
Internal ID
BDB031338
Molecular formula
C12H16N4O3S
Molecular weight
296.352000
Exact mass
296.094311
XLogP
0.3499
TPSA
106.8500
HBA / HBD
4 / 4
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
QJLHBAIDPVTCQG-UHFFFAOYSA-N
SMILES
O=c1[nH]c2ccc(NS(=O)(=O)C3CCNCC3)cc2[nH]1
Aliases
BDBM627128 (preferred) N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)piperidine-4-sulfonamide (source_name) BDBM627128 (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:BDBM627128 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627128 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627128 Open - 10.7270/Q2HD80T6
PubChem CID151595830 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2ccc(NS(=O)(=O)C3CCNCC3)cc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031338/BDB031338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031338/BDB031338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031338/BDB031338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031338/BDB031338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031338/BDB031338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627128 Kd 7 nM Very high DOI: 10.7270/Q2HD80T6 2 source records