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ZXH-1-137

E3L065999
Internal ID: LIG000569
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000569/LIG000569.sdf
Basic Properties
Compound ID
E3L065999
Internal ID
LIG000569
Molecular formula
C24H27N7O5
Molecular weight
493.524000
Exact mass
493.207367
XLogP
0.2493
TPSA
156.8600
HBA / HBD
9 / 4
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 440.00000000 nM
3 activity record(s) imported
InChIKey
HQIHAVBDCVQJOE-IKJXHCRLSA-N
SMILES
O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@@H]5CO)n4)cccc3C2=O)C(=O)N1
Aliases
ZXH-1-137 (preferred) BDBM50541817 (source_id) MolGlueDB:1132 (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:BDBM50541817 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1132 Open -
BindingDB BDBM50541817 Open - 10.7270/Q261146J; 10.1021/acsmedchemlett.0c00214 PMID: 32550984
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50541817 BDBM50541817 exact_full_inchikey no_new_bindingdb_compound_link_evidence_to_base 1.000000
chiral 1.000000 		Exact structure already exists in E3/MolGlue base library
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCC[C@@H]5CO)n4)cccc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000569/LIG000569.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000569/LIG000569.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000569/LIG000569.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000569/LIG000569.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000569/LIG000569.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541817 IC50 1600 nM Low DOI: 10.7270/Q261146J 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541817 Ki 440 nM Moderate DOI: 10.7270/Q261146J 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541817 Ki 440 nM Moderate DOI: 10.1021/acsmedchemlett.0c00214
PMID: 32550984 		1