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ARV-825

E3L066790
Internal ID: LIG001360
MGD Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/LIG001360/LIG001360.sdf
Basic Properties
Compound ID
E3L066790
Internal ID
LIG001360
Molecular formula
C46H47ClN8O9S
Molecular weight
923.449000
Exact mass
922.287524
XLogP
5.7703
TPSA
204.6700
HBA / HBD
14 / 3
Rotatable bonds
19
Heavy atoms / rings
65 / 8
Activity summary
Kd unknown 28.00000000 nM
2 activity record(s) imported
InChIKey
RWLOGRLTDKDANT-TYIYNAFKSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
Aliases
ARV-825 (preferred) ARV-825 (synonym) ARV-825 (source_name) BDBM50512415 (source_id) MolGlueDB:255 (source_id) MolGlueDB:255 (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:BDBM50512415 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
MolGlueDB MGDB255 Open -
BindingDB BDBM50512415 Open - 10.1016/j.ejmech.2019.04.036; 10.7270/Q2930ZDD PMID: 31035238; 36202064
Deduplication Evidence
Related source Related name Relationship Decision Tanimoto Note
BindingDB:BDBM50512415 BDBM50512415 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 Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2 keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001360/LIG001360.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001360/LIG001360.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001360/LIG001360.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001360/LIG001360.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001360/LIG001360.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50512415 Kd 3000 nM Low DOI: 10.7270/Q2930ZDD
PMID: 36202064 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50512415 Kd 28 nM High DOI: 10.1016/j.ejmech.2019.04.036
PMID: 31035238 		1