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BDBM340653

E3L014855
Internal ID: BDB014855
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014855/BDB014855.sdf
Basic Properties
Compound ID
E3L014855
Internal ID
BDB014855
Molecular formula
C21H26N6O3S
Molecular weight
442.545000
Exact mass
442.178710
XLogP
1.9764
TPSA
102.1200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
WWWADXKLQXDOCY-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCS(C)(=O)=O)C1
Aliases
BDBM340653 (preferred) 1-(3-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-1-(2-(methylsulfonyl)ethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone (source_name) BDBM340653 (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:BDBM340653 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340653 Open - 10.7270/Q23N25G6
PubChem CID121373037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCS(C)(=O)=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014855/BDB014855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014855/BDB014855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014855/BDB014855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014855/BDB014855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014855/BDB014855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340653 IC50 150 nM Moderate DOI: 10.7270/Q23N25G6 1