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US20250388593, Example 345

E3L004182
Internal ID: BDB004182
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004182/BDB004182.sdf
Basic Properties
Compound ID
E3L004182
Internal ID
BDB004182
Molecular formula
C38H47ClN8O5S
Molecular weight
763.365000
Exact mass
762.307865
XLogP
4.8081
TPSA
167.7500
HBA / HBD
9 / 3
Rotatable bonds
13
Heavy atoms / rings
53 / 6
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
NTCBVQIWOLROIG-XRTOLJPQSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCNC(=O)CN1CCC3(CCCC(=O)NC3=O)CC1=O)c1nnc(C)n1-2
Aliases
BDBM95576 (preferred) US20250388593, Example 345 (source_name) BDBM95576 (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:BDBM95576 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95576 Open - 10.7270/Q2TX3M56
PubChem CID177778579 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)NCCCCCCCNC(=O)CN1CCC3(CCCC(=O)NC3=O)CC1=O)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004182/BDB004182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004182/BDB004182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004182/BDB004182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004182/BDB004182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004182/BDB004182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95576 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1