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ZXH-1-144

E3L065513
Internal ID: LIG000083
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000083/LIG000083.sdf
Basic Properties
Compound ID
E3L065513
Internal ID
LIG000083
Molecular formula
C26H25N7O4
Molecular weight
499.531000
Exact mass
499.196802
XLogP
2.0561
TPSA
136.6300
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 970.00000000 nM
3 activity record(s) imported
InChIKey
BBLBXFIBZWEJOP-UHFFFAOYSA-N
SMILES
CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1
Aliases
ZXH-1-144 (preferred) BDBM50541819 (source_id) MolGlueDB:514 (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:BDBM50541819 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB514 Open -
BindingDB BDBM50541819 Open - 10.7270/Q261146J; 10.1021/acsmedchemlett.0c00214 PMID: 32550984
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50541819 BDBM50541819 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 CN(c1ccccc1)c1nccc(NCC(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000083/LIG000083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000083/LIG000083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000083/LIG000083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000083/LIG000083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000083/LIG000083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541819 IC50 3440 nM Low DOI: 10.7270/Q261146J 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541819 Ki 970 nM Moderate DOI: 10.7270/Q261146J 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541819 Ki 970 nM Moderate DOI: 10.1021/acsmedchemlett.0c00214
PMID: 32550984 		1