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BDBM50570884

E3L060888
Internal ID: BDB060888
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060888/BDB060888.sdf
Basic Properties
Compound ID
E3L060888
Internal ID
BDB060888
Molecular formula
C35H33N7O5S
Molecular weight
663.760000
Exact mass
663.226388
XLogP
4.6746
TPSA
161.9600
HBA / HBD
10 / 4
Rotatable bonds
12
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
NGIBNEVPRVRVCR-VQWGYEAZSA-N
SMILES
C/C(=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(=O)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM50570884 (preferred) (2E)-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]propanamide (source_name) BDBM50570884 (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:BDBM50570884 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50570884 Open - 10.1016/j.ejmech.2021.113435 PMID: 33892272
PubChem CID164614329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C(=N\Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)C(=O)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060888/BDB060888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060888/BDB060888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060888/BDB060888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060888/BDB060888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060888/BDB060888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50570884 IC50 1600 nM Low DOI: 10.1016/j.ejmech.2021.113435
PMID: 33892272 		1