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ZXH-1-143

E3L065758
Internal ID: LIG000328
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG000328/LIG000328.sdf
Basic Properties
Compound ID
E3L065758
Internal ID
LIG000328
Molecular formula
C30H29F3N8O4
Molecular weight
622.608000
Exact mass
622.226386
XLogP
2.6336
TPSA
139.8700
HBA / HBD
9 / 3
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
Ki unknown 130.00000000 nM
3 activity record(s) imported
InChIKey
DUXOGWVIPNJZCP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCN(c6cccc(C(F)(F)F)c6)CC5)n4)cccc3C2=O)C(=O)N1
Aliases
ZXH-1-143 (preferred) BDBM50541818 (source_id) MolGlueDB:1095 (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:BDBM50541818 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB1095 Open -
BindingDB BDBM50541818 Open - 10.7270/Q261146J; 10.1021/acsmedchemlett.0c00214 PMID: 32550984
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50541818 BDBM50541818 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(N5CCN(c6cccc(C(F)(F)F)c6)CC5)n4)cccc3C2=O)C(=O)N1 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG000328/LIG000328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG000328/LIG000328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG000328/LIG000328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG000328/LIG000328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG000328/LIG000328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541818 IC50 517 nM Moderate DOI: 10.7270/Q261146J 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541818 Ki 130 nM Moderate DOI: 10.1021/acsmedchemlett.0c00214
PMID: 32550984 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541818 Ki 130 nM Moderate DOI: 10.7270/Q261146J 1