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BDBM264448

E3L012435
Internal ID: BDB012435
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012435/BDB012435.sdf
Basic Properties
Compound ID
E3L012435
Internal ID
BDB012435
Molecular formula
C25H22ClN5O3
Molecular weight
475.936000
Exact mass
475.141117
XLogP
3.9010
TPSA
82.2500
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 545.00000000 nM
1 activity record(s) imported
InChIKey
GQXFGAMRIGUNFT-OAQYLSRUSA-N
SMILES
COc1ncccc1-c1nn(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1
Aliases
BDBM264448 (preferred) (R)-6-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-(2-methoxypyridin-3-yl)-1-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM264448 (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:BDBM264448 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264448 Open - 10.7270/Q27083FW
PubChem CID86343924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncccc1-c1nn(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012435/BDB012435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012435/BDB012435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012435/BDB012435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012435/BDB012435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012435/BDB012435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264448 IC50 545 nM Moderate DOI: 10.7270/Q27083FW 1