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BDBM755951

E3L039428
Internal ID: BDB039428
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039428/BDB039428.sdf
Basic Properties
Compound ID
E3L039428
Internal ID
BDB039428
Molecular formula
C28H31N5O3
Molecular weight
485.588000
Exact mass
485.242690
XLogP
3.3741
TPSA
87.5400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
SQXRXDMFVNECNV-FEVSBGBPSA-N
SMILES
C[C@H]1CC[C@H](C)N1Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C
Aliases
BDBM755951 (preferred) 3-(5-(4-(((2S,5S)-2,5-dimethylpyrrolidin-1-yl)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755951 (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:BDBM755951 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755951 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755951 Open - 10.7270/Q2WM1K1R
PubChem CID169206171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CC[C@H](C)N1Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039428/BDB039428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039428/BDB039428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039428/BDB039428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039428/BDB039428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039428/BDB039428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755951 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records