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CDK2 degrader 6

E3L040825
Internal ID: BDB040825
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040825/BDB040825.sdf
Basic Properties
Compound ID
E3L040825
Internal ID
BDB040825
Molecular formula
C23H22F5N5O3
Molecular weight
511.451000
Exact mass
511.164281
XLogP
3.5412
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 7
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DYUMYEGVQNMNAQ-SRJWQNMQSA-N
SMILES
C[C@@H]1[C@@H](Nc2nnc(C34CC(C(F)(F)F)(C3)C4)o2)CN1c1cc(F)c(C2CCC(=O)NC2=O)c(F)c1
Aliases
BDBM765912 (preferred) CDK2 degrader 6 (source_name) BDBM765912 (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:BDBM765912 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765912 Open - 10.7270/Q2DJ5MDK
PubChem CID171540804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1[C@@H](Nc2nnc(C34CC(C(F)(F)F)(C3)C4)o2)CN1c1cc(F)c(C2CCC(=O)NC2=O)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040825/BDB040825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040825/BDB040825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040825/BDB040825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040825/BDB040825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040825/BDB040825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765912 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1