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US20250388593, Example 356

E3L004191
Internal ID: BDB004191
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004191/BDB004191.sdf
Basic Properties
Compound ID
E3L004191
Internal ID
BDB004191
Molecular formula
C47H58ClN7O5S
Molecular weight
868.545000
Exact mass
867.390867
XLogP
8.7971
TPSA
147.8800
HBA / HBD
9 / 2
Rotatable bonds
17
Heavy atoms / rings
61 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
GFHUCYRLWSFBPJ-SQTCDLSVSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCC(=O)N1CCC(c3ccc(OC4CCCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
Aliases
BDBM95585 (preferred) US20250388593, Example 356 (source_name) BDBM95585 (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:BDBM95585 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95585 Open - 10.7270/Q2TX3M56
PubChem CID178289710 Open -
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)NCCCCCCCCCCC(=O)N1CCC(c3ccc(OC4CCCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004191/BDB004191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004191/BDB004191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004191/BDB004191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004191/BDB004191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004191/BDB004191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95585 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1