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US20250388593, Example 339

E3L004176
Internal ID: BDB004176
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004176/BDB004176.sdf
Basic Properties
Compound ID
E3L004176
Internal ID
BDB004176
Molecular formula
C45H52ClN9O5S
Molecular weight
866.489000
Exact mass
865.350064
XLogP
6.7365
TPSA
183.7000
HBA / HBD
11 / 3
Rotatable bonds
16
Heavy atoms / rings
61 / 7
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
YRKDUHNLJTWQDC-TUIDWXDSSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1ccc(C#N)c(N3CCC4(CCCC(=O)NC4=O)C3)c1)c1nnc(C)n1-2
Aliases
BDBM95570 (preferred) US20250388593, Example 339 (source_name) BDBM95570 (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:BDBM95570 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95570 Open - 10.7270/Q2TX3M56
PubChem CID177778602 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)NCCCCCCCCNC(=O)COc1ccc(C#N)c(N3CCC4(CCCC(=O)NC4=O)C3)c1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004176/BDB004176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004176/BDB004176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004176/BDB004176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004176/BDB004176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004176/BDB004176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95570 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1