< Back to small molecule database

BDBM380635

E3L016797
Internal ID: BDB016797
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016797/BDB016797.sdf
Basic Properties
Compound ID
E3L016797
Internal ID
BDB016797
Molecular formula
C24H23ClN6O2
Molecular weight
462.941000
Exact mass
462.157102
XLogP
3.9664
TPSA
77.9500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 34800.00000000 nM
1 activity record(s) imported
InChIKey
FYEHQUXVXRMVBS-UHFFFAOYSA-N
SMILES
CC(C)n1c(-c2ccnn2C)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(=O)n(C)c1)C2=O
Aliases
BDBM380635 (preferred) 6-(4-chlorophenyl)-1-isopropyl-2-(1-methyl-1H-pyrazol-5-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one (source_name) BDBM380635 (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:BDBM380635 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM380635 Open - 10.7270/Q2TM7DFQ
PubChem CID86567432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1c(-c2ccnn2C)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016797/BDB016797.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016797/BDB016797.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016797/BDB016797.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016797/BDB016797.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016797/BDB016797.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM380635 IC50 34800 nM Low DOI: 10.7270/Q2TM7DFQ 1