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BDBM264439

E3L012426
Internal ID: BDB012426
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB012426/BDB012426.sdf
Basic Properties
Compound ID
E3L012426
Internal ID
BDB012426
Molecular formula
C23H18Cl2N6O3
Molecular weight
497.342000
Exact mass
496.081744
XLogP
3.7346
TPSA
95.1400
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 37000.00000000 nM
1 activity record(s) imported
InChIKey
PIPFCKKGOLUZIH-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc(C)c3c2C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)cn1
Aliases
BDBM264439 (preferred) 5-(5-chloro-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-6-(4-chlorophenyl)-1-(2-methoxypyrimidin-5-yl)-3-methyl-5,6-dihydropyrrolo[3,4-c]pyrazol-4(1H)-one (source_name) BDBM264439 (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:BDBM264439 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264439 Open - 10.7270/Q27083FW
PubChem CID86343738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc(C)c3c2C(c2ccc(Cl)cc2)N(c2cc(Cl)c(=O)n(C)c2)C3=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012426/BDB012426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012426/BDB012426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012426/BDB012426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012426/BDB012426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012426/BDB012426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM264439 IC50 >37000 nM Low DOI: 10.7270/Q27083FW 1