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BDBM756542

E3L039544
Internal ID: BDB039544
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039544/BDB039544.sdf
Basic Properties
Compound ID
E3L039544
Internal ID
BDB039544
Molecular formula
C29H26ClF2N5O6S
Molecular weight
646.072000
Exact mass
645.126039
XLogP
2.7059
TPSA
130.9100
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
44 / 7
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
PVCYTIDXBZTJFO-XYXHBKGXSA-N
SMILES
O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cnn(S(=O)(=O)c5ccccc5Cl)c4)CC3(F)F)C2=O)C(=O)N1
Aliases
BDBM756542 (preferred) (3S)-3-[1'-[[1-(2-chlorophenyl)sulfonylpyrazol-4-yl]methyl]-3',3'-difluoro-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (source_name) BDBM756542 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756542 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756542 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756542 Open - 10.7270/Q21V5KQW
PubChem CID169201357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(Cc4cnn(S(=O)(=O)c5ccccc5Cl)c4)CC3(F)F)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039544/BDB039544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039544/BDB039544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039544/BDB039544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039544/BDB039544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039544/BDB039544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756542 IC50 <100 nM High DOI: 10.7270/Q21V5KQW 2 source records