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US11401256, Example A

E3L026719
Internal ID: BDB026719
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026719/BDB026719.sdf
Basic Properties
Compound ID
E3L026719
Internal ID
BDB026719
Molecular formula
C59H59ClN12O3S
Molecular weight
1051.722000
Exact mass
1050.424232
XLogP
11.6960
TPSA
178.9000
HBA / HBD
10 / 3
Rotatable bonds
18
Heavy atoms / rings
76 / 11
Activity summary
Kd unknown 338.00000000 nM
1 activity record(s) imported
InChIKey
ZDSKYEULGSPADI-GGCSAXROSA-N
SMILES
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)c1ccc3c(c1)nc(-c1cc(-c4cncn4C)nc4ccccc14)n3-c1ccc3c(c1)CCC(=O)N3)c1nnc(C)n1-2
Aliases
BDBM562171 (preferred) US11401256, Example A (source_name) BDBM562171 (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:BDBM562171 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562171 Open - 10.7270/Q26976S1
PubChem CID137532071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)c1ccc3c(c1)nc(-c1cc(-c4cncn4C)nc4ccccc14)n3-c1ccc3c(c1)CCC(=O)N3)c1nnc(C)n1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026719/BDB026719.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026719/BDB026719.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026719/BDB026719.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026719/BDB026719.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026719/BDB026719.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562171 Kd 338 nM Moderate DOI: 10.7270/Q26976S1 1