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BDBM149996

E3L006611
Internal ID: BDB006611
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006611/BDB006611.sdf
Basic Properties
Compound ID
E3L006611
Internal ID
BDB006611
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 5700.00000000 nM
1 activity record(s) imported
InChIKey
FUOUPXXFTDVPGM-UHFFFAOYSA-N
SMILES
COc1ncc(-n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)C3c2ccc(Cl)cc2)c(OC)n1
Aliases
BDBM149996 (preferred) 4-(4-chlorophenyl)-1-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-3-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one (source_name) BDBM149996 (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:BDBM149996 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM149996 Open - 10.7270/Q2NK3CRX
PubChem CID86291793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(-n2nc(C)c3c2C(=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/BDB006611/BDB006611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006611/BDB006611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006611/BDB006611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006611/BDB006611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006611/BDB006611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM149996 IC50 5700 nM Low DOI: 10.7270/Q2NK3CRX 1