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BDBM340656

E3L014858
Internal ID: BDB014858
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014858/BDB014858.sdf
Basic Properties
Compound ID
E3L014858
Internal ID
BDB014858
Molecular formula
C21H24N6O
Molecular weight
376.464000
Exact mass
376.201159
XLogP
3.1178
TPSA
67.9800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
SKPCLVKKGKBXTL-UHFFFAOYSA-N
SMILES
C=CCn1nc(Nc2ccc(-c3cnn(C)c3)cc2)c2c1CCN(C(C)=O)C2
Aliases
BDBM340656 (preferred) 1-(1-allyl-3-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)amino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone (source_name) BDBM340656 (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:BDBM340656 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340656 Open - 10.7270/Q23N25G6
PubChem CID121373039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCn1nc(Nc2ccc(-c3cnn(C)c3)cc2)c2c1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014858/BDB014858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014858/BDB014858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014858/BDB014858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014858/BDB014858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014858/BDB014858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340656 IC50 20 nM High DOI: 10.7270/Q23N25G6 1