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BDBM340657

E3L014859
Internal ID: BDB014859
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014859/BDB014859.sdf
Basic Properties
Compound ID
E3L014859
Internal ID
BDB014859
Molecular formula
C21H23N7O
Molecular weight
389.463000
Exact mass
389.196408
XLogP
2.8455
TPSA
91.7700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
CCJGFTGMKKAHFC-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2CCC#N)C1
Aliases
BDBM340657 (preferred) 3-(5-acetyl-3-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)propanenitrile (source_name) BDBM340657 (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:BDBM340657 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340657 Open - 10.7270/Q23N25G6
PubChem CID121373026 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)nn2CCC#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014859/BDB014859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014859/BDB014859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014859/BDB014859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014859/BDB014859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014859/BDB014859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340657 IC50 80 nM High DOI: 10.7270/Q23N25G6 1