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US12172992, Example 13

E3L033536
Internal ID: BDB033536
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033536/BDB033536.sdf
Basic Properties
Compound ID
E3L033536
Internal ID
BDB033536
Molecular formula
C44H53N11O4
Molecular weight
799.981000
Exact mass
799.428199
XLogP
6.5977
TPSA
174.6100
HBA / HBD
12 / 3
Rotatable bonds
12
Heavy atoms / rings
59 / 7
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
FJLQPZAPFKXILN-JQMWFGOGSA-N
SMILES
Cc1cc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C(C)C)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C(C)(C)C)no1
Aliases
BDBM662959 (preferred) US12172992, Example 13 (source_name) BDBM662959 (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:BDBM662959 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662959 Open - 10.7270/Q22N573X; 10.7270/Q27W6HGH
PubChem CID169081271 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)C[C@@H]4C(C)C)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/BDB033536/BDB033536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033536/BDB033536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033536/BDB033536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033536/BDB033536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033536/BDB033536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662959 IC50 >10000 nM Low DOI: 10.7270/Q22N573X 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662959 IC50 >10000 nM Low DOI: 10.7270/Q27W6HGH 1