< Back to small molecule database

BDBM50172110

E3L047378
Internal ID: BDB047378
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047378/BDB047378.sdf
Basic Properties
Compound ID
E3L047378
Internal ID
BDB047378
Molecular formula
C22H19N3O4
Molecular weight
389.411000
Exact mass
389.137556
XLogP
3.4637
TPSA
86.0900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
NWMWTBZNJWTXGF-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)n2[nH]c(=O)c(-c3cn(C(C)=O)c4ccccc34)c2C)cc1
Aliases
BDBM50172110 (preferred) 4-(1-acetylindol-3-yl)-2-(4-methoxybenzoyl)-3-methyl-1H-pyrazol-5-one (source_name) BDBM50172110 (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:BDBM50172110 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172110 Open - 10.1021/acs.jmedchem.5b01757 PMID: 26982797
PubChem CID127045243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)n2[nH]c(=O)c(-c3cn(C(C)=O)c4ccccc34)c2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047378/BDB047378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047378/BDB047378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047378/BDB047378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047378/BDB047378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047378/BDB047378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50172110 Kd 9300 nM Low DOI: 10.1021/acs.jmedchem.5b01757
PMID: 26982797 		1