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BDBM594649

E3L029477
Internal ID: BDB029477
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029477/BDB029477.sdf
Basic Properties
Compound ID
E3L029477
Internal ID
BDB029477
Molecular formula
C15H16N4O2S
Molecular weight
316.386000
Exact mass
316.099397
XLogP
1.5116
TPSA
88.3200
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
CAHYSQUJJHRKIN-UHFFFAOYSA-N
SMILES
Nc1ccc2nc(N3CCC4(CCC(=O)NC4=O)C3)sc2c1
Aliases
BDBM594649 (preferred) 2-(6-Aminobenzo[d]thiazol-2-yl)-2,7-diazaspiro[4.5]decane-6,8-dione (source_name) BDBM594649 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM594649 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594649 Open - 10.7270/Q2TH8RMF
PubChem CID146198264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2nc(N3CCC4(CCC(=O)NC4=O)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029477/BDB029477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029477/BDB029477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029477/BDB029477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029477/BDB029477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029477/BDB029477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594649 Kd 10 nM Very high DOI: 10.7270/Q2TH8RMF 1