< Back to small molecule database

Lunresertib

E3L062325
Internal ID: BDB062325
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB062325/BDB062325.sdf
Basic Properties
Compound ID
E3L062325
Internal ID
BDB062325
Molecular formula
C18H20N4O2
Molecular weight
324.384000
Exact mass
324.158626
XLogP
2.6459
TPSA
107.1600
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
ARBRHWRTXPWZGN-UHFFFAOYSA-N
SMILES
Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
Aliases
BDBM50598851 (preferred) Lunresertib (source_name) BDBM50598851 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50598851 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50598851 Open - 10.1021/acsmedchemlett.4c00093 PMID: 38628791
PubChem CID156869388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062325/BDB062325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062325/BDB062325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062325/BDB062325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062325/BDB062325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062325/BDB062325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50598851 IC50 300 nM Moderate DOI: 10.1021/acsmedchemlett.4c00093
PMID: 38628791 		1