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US20250388593, Example 335

E3L004172
Internal ID: BDB004172
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004172/BDB004172.sdf
Basic Properties
Compound ID
E3L004172
Internal ID
BDB004172
Molecular formula
C43H50ClN9O5S
Molecular weight
840.451000
Exact mass
839.334414
XLogP
6.4114
TPSA
180.6400
HBA / HBD
10 / 3
Rotatable bonds
14
Heavy atoms / rings
59 / 7
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XJAAJYRGTRIJCO-HYXMPAGBSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)c1ccc(N3CCC4(CCCC(=O)NC4=O)CC3=O)nc1)c1nnc(C)n1-2
Aliases
BDBM95566 (preferred) US20250388593, Example 335 (source_name) BDBM95566 (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:BDBM95566 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95566 Open - 10.7270/Q2TX3M56
PubChem CID177778571 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)c1ccc(N3CCC4(CCCC(=O)NC4=O)CC3=O)nc1)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004172/BDB004172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004172/BDB004172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004172/BDB004172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004172/BDB004172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004172/BDB004172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95566 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1