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US20250388593, Example 143

E3L003928
Internal ID: BDB003928
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003928/BDB003928.sdf
Basic Properties
Compound ID
E3L003928
Internal ID
BDB003928
Molecular formula
C46H50N12O10
Molecular weight
930.980000
Exact mass
930.377286
XLogP
2.6233
TPSA
296.9900
HBA / HBD
15 / 6
Rotatable bonds
20
Heavy atoms / rings
68 / 8
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
NFCOSKFJMFPFAM-UHFFFAOYSA-N
SMILES
NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCNC(=O)c3ccc(N4CCC5(CCCC(=O)NC5=O)CC4=O)nc3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1
Aliases
BDBM88585 (preferred) US20250388593, Example 143 (source_name) BDBM88585 (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:BDBM88585 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88585 Open - 10.7270/Q2TX3M56
PubChem CID177778562 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1nn(-c2ccc(C(=O)NCCOCCOCCNC(=O)c3ccc(N4CCC5(CCCC(=O)NC5=O)CC4=O)nc3)cc2)cc1NC(=O)c1coc(-c2ccnc(NCC3CC3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003928/BDB003928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003928/BDB003928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003928/BDB003928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003928/BDB003928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003928/BDB003928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88585 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1