< Back to small molecule database

BDBM733965

E3L037027
Internal ID: BDB037027
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037027/BDB037027.sdf
Basic Properties
Compound ID
E3L037027
Internal ID
BDB037027
Molecular formula
C26H31N7O6
Molecular weight
537.577000
Exact mass
537.233582
XLogP
1.6909
TPSA
155.8300
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
BQNITFWMFKEJRP-UCFFOFKASA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
Aliases
BDBM733965 (preferred) tert-butyl (2S)-2-{[4-({[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]amino}methyl)-1H-1,2,3-triazol-1-yl]methyl}pyrrolidine-1-carboxylate (source_name) BDBM733965 (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:BDBM733965 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733965 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733965 Open - 10.7270/Q2FN1BRK
PubChem CID138467274 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037027/BDB037027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037027/BDB037027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037027/BDB037027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037027/BDB037027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037027/BDB037027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733965 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records