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BDBM150029

E3L006642
Internal ID: BDB006642
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB006642/BDB006642.sdf
Basic Properties
Compound ID
E3L006642
Internal ID
BDB006642
Molecular formula
C23H25ClN4O3
Molecular weight
440.931000
Exact mass
440.161518
XLogP
3.5022
TPSA
69.3600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
AEOQRVQQPVQSRQ-UHFFFAOYSA-N
SMILES
CCc1nn(CCOC)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O
Aliases
BDBM150029 (preferred) 4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-ethyl-1-(2-methoxyethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (source_name) BDBM150029 (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:BDBM150029 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM150029 Open - 10.7270/Q2NK3CRX
PubChem CID86293540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nn(CCOC)c2c1C(c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006642/BDB006642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006642/BDB006642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006642/BDB006642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006642/BDB006642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006642/BDB006642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM150029 IC50 4800 nM Low DOI: 10.7270/Q2NK3CRX 1