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BDBM50172111

E3L047379
Internal ID: BDB047379
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047379/BDB047379.sdf
Basic Properties
Compound ID
E3L047379
Internal ID
BDB047379
Molecular formula
C19H20N4O4
Molecular weight
368.393000
Exact mass
368.148455
XLogP
2.0669
TPSA
89.3300
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
BSWGSLMPWVYQPV-UHFFFAOYSA-N
SMILES
CC(=O)n1cc(-c2c(C)n(C(=O)N3CCOCC3)[nH]c2=O)c2ccccc21
Aliases
BDBM50172111 (preferred) 4-(1-acetylindol-3-yl)-3-methyl-2-(morpholine-4-carbonyl)-1H-pyrazol-5-one (source_name) BDBM50172111 (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:BDBM50172111 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172111 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)n1cc(-c2c(C)n(C(=O)N3CCOCC3)[nH]c2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047379/BDB047379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047379/BDB047379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047379/BDB047379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047379/BDB047379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047379/BDB047379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172111 Kd 12000 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1