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US20250388593, Example 360-3

E3L004194
Internal ID: BDB004194
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004194/BDB004194.sdf
Basic Properties
Compound ID
E3L004194
Internal ID
BDB004194
Molecular formula
C49H69N9O3
Molecular weight
832.151000
Exact mass
831.552337
XLogP
7.5985
TPSA
120.6300
HBA / HBD
9 / 2
Rotatable bonds
14
Heavy atoms / rings
61 / 8
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
MNXUYZCHYCRTSN-GMWDRQFZSA-N
SMILES
C[C@@H]1CC2c3ccccc3NC2[C@@H](c2cnc(N3CCC(CN(C)CCCCCCCc4cccc5c4n(C)c(=O)n5C4CCCC(=O)NC4=O)CC3)nc2)N1CC(C)(C)C
Aliases
BDBM95588 (preferred) US20250388593, Example 360-3 (source_name) BDBM95588 (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:BDBM95588 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95588 Open - 10.7270/Q2TX3M56
PubChem CID178289712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC2c3ccccc3NC2[C@@H](c2cnc(N3CCC(CN(C)CCCCCCCc4cccc5c4n(C)c(=O)n5C4CCCC(=O)NC4=O)CC3)nc2)N1CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004194/BDB004194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004194/BDB004194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004194/BDB004194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004194/BDB004194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004194/BDB004194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95588 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1