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US20240287037, Example 5

E3L034511
Internal ID: BDB034511
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034511/BDB034511.sdf
Basic Properties
Compound ID
E3L034511
Internal ID
BDB034511
Molecular formula
C26H33N3O4
Molecular weight
451.567000
Exact mass
451.247107
XLogP
2.8695
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
EC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
PUANVHBDMGFLHX-LIMDNCRJSA-N
SMILES
O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CCC5)C4)ccc3C2=O)C(=O)N1
Aliases
BDBM693791 (preferred) US20240287037, Example 5 (source_name) BDBM693791 (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:BDBM693791 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693791 Open - 10.7270/Q26W9GFG
PubChem CID166470140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CCC5)C4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034511/BDB034511.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034511/BDB034511.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034511/BDB034511.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034511/BDB034511.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034511/BDB034511.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693791 EC50 9 nM Very high DOI: 10.7270/Q26W9GFG 1