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BDBM264446

E3L012433
Internal ID: BDB012433
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012433/BDB012433.sdf
Basic Properties
Compound ID
E3L012433
Internal ID
BDB012433
Molecular formula
C25H23ClN6O4
Molecular weight
506.950000
Exact mass
506.146931
XLogP
3.3982
TPSA
104.3700
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
ITQINGMSTPZGFO-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc3c(c2C)C(=O)N(c2cc(C)c(=O)n(C)c2)C3c2ccc(Cl)cc2)c(OC)n1
Aliases
BDBM264446 (preferred) 6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(2H)-one (source_name) BDBM264446 (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:BDBM264446 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264446 Open - 10.7270/Q27083FW
PubChem CID86343921 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc3c(c2C)C(=O)N(c2cc(C)c(=O)n(C)c2)C3c2ccc(Cl)cc2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012433/BDB012433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012433/BDB012433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012433/BDB012433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012433/BDB012433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012433/BDB012433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264446 IC50 5100 nM Low DOI: 10.7270/Q27083FW 1