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BDBM264452

E3L012439
Internal ID: BDB012439
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012439/BDB012439.sdf
Basic Properties
Compound ID
E3L012439
Internal ID
BDB012439
Molecular formula
C26H24ClN5O3
Molecular weight
489.963000
Exact mass
489.156767
XLogP
4.3847
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
SJSCJYHUBPKPNG-JOCHJYFZSA-N
SMILES
CCOc1ncccc1-n1nc(C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM264452 (preferred) 6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(2-ethoxypyridin-3-yl)-3-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(2H)-one (source_name) BDBM264452 (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:BDBM264452 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264452 Open - 10.7270/Q27083FW
PubChem CID135120992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ncccc1-n1nc(C)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012439/BDB012439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012439/BDB012439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012439/BDB012439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012439/BDB012439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012439/BDB012439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264452 IC50 1300 nM Low DOI: 10.7270/Q27083FW 1