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US20250388593, Example 311

E3L004149
Internal ID: BDB004149
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004149/BDB004149.sdf
Basic Properties
Compound ID
E3L004149
Internal ID
BDB004149
Molecular formula
C38H46ClN7O5S2
Molecular weight
780.417000
Exact mass
779.269037
XLogP
5.4322
TPSA
152.6400
HBA / HBD
10 / 3
Rotatable bonds
13
Heavy atoms / rings
53 / 6
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
AHCSUNKUFNTDKU-ZXKMXVNOSA-N
SMILES
CC1=NNC2[C@H](CC(=O)NCCCCCCc3ccc(S(=O)(=O)N(C)C4CCCC(=O)NC4=O)cc3)N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)N12
Aliases
BDBM95543 (preferred) US20250388593, Example 311 (source_name) BDBM95543 (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:BDBM95543 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95543 Open - 10.7270/Q2TX3M56
PubChem CID178289701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=NNC2[C@H](CC(=O)NCCCCCCc3ccc(S(=O)(=O)N(C)C4CCCC(=O)NC4=O)cc3)N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)N12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004149/BDB004149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004149/BDB004149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004149/BDB004149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004149/BDB004149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004149/BDB004149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95543 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1