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US11292792, Cmpd # I-80

E3L025319
Internal ID: BDB025319
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025319/BDB025319.sdf
Basic Properties
Compound ID
E3L025319
Internal ID
BDB025319
Molecular formula
C18H18N4O2
Molecular weight
322.368000
Exact mass
322.142976
XLogP
2.2332
TPSA
67.2300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
IORXXFBCUZOFPD-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1
Aliases
BDBM547750 (preferred) US11292792, Cmpd # I-80 (source_name) BDBM547750 (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:BDBM547750 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547750 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547750 Open - 10.7270/Q2GQ71ZT
PubChem CID150585260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2c3ccccc3n(C3CCC(=O)NC3=O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025319/BDB025319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025319/BDB025319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025319/BDB025319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025319/BDB025319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025319/BDB025319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547750 IC50 20 nM High DOI: 10.7270/Q2GQ71ZT 2 source records