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BDBM150093

E3L006698
Internal ID: BDB006698
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006698/BDB006698.sdf
Basic Properties
Compound ID
E3L006698
Internal ID
BDB006698
Molecular formula
C25H26ClN5O4
Molecular weight
495.967000
Exact mass
495.167332
XLogP
3.6150
TPSA
89.6700
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
MHDJYXZJVBCMGS-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)C3c2ccc(Cl)cc2)C1
Aliases
BDBM150093 (preferred) ethyl 3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylate (source_name) BDBM150093 (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:BDBM150093 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150093 Open - 10.7270/Q2NK3CRX
PubChem CID91826354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CC(n2nc(C)c3c2C(=O)N(c2cc(C)c(=O)n(C)c2)C3c2ccc(Cl)cc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006698/BDB006698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006698/BDB006698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006698/BDB006698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006698/BDB006698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006698/BDB006698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150093 IC50 11000 nM Low DOI: 10.7270/Q2NK3CRX 1