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BDBM50172113

E3L047381
Internal ID: BDB047381
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047381/BDB047381.sdf
Basic Properties
Compound ID
E3L047381
Internal ID
BDB047381
Molecular formula
C25H25N3O5
Molecular weight
447.491000
Exact mass
447.179421
XLogP
4.2525
TPSA
95.3200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Kd unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
VRYGGZNMFCWJGK-UHFFFAOYSA-N
SMILES
CCCOc1ccc2c(c1)c(-c1c(C)n(C(=O)c3ccc(OC)cc3)[nH]c1=O)cn2C(C)=O
Aliases
BDBM50172113 (preferred) 4-(1-acetyl-5-propoxyindol-3-yl)-2-(4-methoxybenzoyl)-3-methyl-1H-pyrazol-5-one (source_name) BDBM50172113 (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:BDBM50172113 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172113 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045402 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc2c(c1)c(-c1c(C)n(C(=O)c3ccc(OC)cc3)[nH]c1=O)cn2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047381/BDB047381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047381/BDB047381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047381/BDB047381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047381/BDB047381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047381/BDB047381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172113 Kd 9800 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1