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BDBM475096

E3L020186
Internal ID: BDB020186
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020186/BDB020186.sdf
Basic Properties
Compound ID
E3L020186
Internal ID
BDB020186
Molecular formula
C12H12N2O4S
Molecular weight
280.305000
Exact mass
280.051778
XLogP
-0.0278
TPSA
92.3400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
QWDYGHIYUVMWGJ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(C23CC2C(=O)NC3=O)cc1
Aliases
BDBM475096 (preferred) 1-(4-Methanesulfonylaminophenyl)-3-azabicyclo[3.1.0]hexane-2,4dione (source_name) BDBM475096 (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:BDBM475096 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475096 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475096 Open - 10.7270/Q2P84FZ1
PubChem CID20038048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(C23CC2C(=O)NC3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020186/BDB020186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020186/BDB020186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020186/BDB020186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020186/BDB020186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020186/BDB020186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475096 Kd >100000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records