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BDBM756529

E3L039532
Internal ID: BDB039532
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039532/BDB039532.sdf
Basic Properties
Compound ID
E3L039532
Internal ID
BDB039532
Molecular formula
C30H31N5O4
Molecular weight
527.621204
Exact mass
527.250158
XLogP
2.7743
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
39 / 7
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
SITNTOVOBBQZJQ-VSTIHRIWSA-N
SMILES
[2H]C([2H])(c1cccc(-c2cnn(C)c2)c1)N1CCC2(CC1)COc1c2ccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O
Aliases
BDBM756529 (preferred) (3S)-3-[1'-[dideuterio-[3-(1-methylpyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (source_name) BDBM756529 (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:BDBM756529 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756529 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756529 Open - 10.7270/Q21V5KQW
PubChem CID175937297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(c1cccc(-c2cnn(C)c2)c1)N1CCC2(CC1)COc1c2ccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039532/BDB039532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039532/BDB039532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039532/BDB039532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039532/BDB039532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039532/BDB039532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756529 IC50 <100 nM High DOI: 10.7270/Q21V5KQW 2 source records