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US12172992, Example 5

E3L035194
Internal ID: BDB035194
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB035194/BDB035194.sdf
Basic Properties
Compound ID
E3L035194
Internal ID
BDB035194
Molecular formula
C42H48FN11O4
Molecular weight
789.917000
Exact mass
789.387477
XLogP
6.1007
TPSA
174.6100
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 648.00000000 nM
1 activity record(s) imported
InChIKey
XZWLTIJDAOOAOZ-KAYWLYCHSA-N
SMILES
Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)c(F)c5)C[C@H]4C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
Aliases
BDBM708089 (preferred) US12172992, Example 5 (source_name) BDBM708089 (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:BDBM708089 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708089 Open - 10.7270/Q2CJ8K12
PubChem CID169081270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)c(F)c5)C[C@H]4C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035194/BDB035194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035194/BDB035194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035194/BDB035194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035194/BDB035194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035194/BDB035194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM708089 IC50 648 nM Moderate DOI: 10.7270/Q2CJ8K12 1