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US12172992, Example 12

E3L033535
Internal ID: BDB033535
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033535/BDB033535.sdf
Basic Properties
Compound ID
E3L033535
Internal ID
BDB033535
Molecular formula
C41H46FN11O4
Molecular weight
775.890000
Exact mass
775.371827
XLogP
5.7122
TPSA
174.6100
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 2010.00000000 nM
2 activity record(s) imported
InChIKey
VCYKHFWTVADJIM-AREMUKBSSA-N
SMILES
Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)CC4)cn3)ncn2)c(F)cc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
Aliases
BDBM662958 (preferred) US12172992, Example 12 (source_name) BDBM662958 (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:BDBM662958 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662958 Open - 10.7270/Q22N573X; 10.7270/Q27W6HGH
PubChem CID169081330 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)cc5)CC4)cn3)ncn2)c(F)cc1[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/BDB033535/BDB033535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033535/BDB033535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033535/BDB033535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033535/BDB033535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033535/BDB033535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662958 IC50 2010 nM Low DOI: 10.7270/Q27W6HGH 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662958 IC50 2010 nM Low DOI: 10.7270/Q22N573X 1