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BDBM340569

E3L014776
Internal ID: BDB014776
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014776/BDB014776.sdf
Basic Properties
Compound ID
E3L014776
Internal ID
BDB014776
Molecular formula
C21H24N6O
Molecular weight
376.464000
Exact mass
376.201159
XLogP
3.3314
TPSA
78.8400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
OYWJHWUQFLUJAI-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4cn[nH]c4)cc3)nn2CC2CC2)C1
Aliases
BDBM340569 (preferred) 1-(3-((4-(1H-pyrazol-4-yl)phenyl)amino)-1-(cyclopropylmethyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone (source_name) BDBM340569 (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:BDBM340569 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340569 Open - 10.7270/Q23N25G6
PubChem CID121373012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4cn[nH]c4)cc3)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014776/BDB014776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014776/BDB014776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014776/BDB014776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014776/BDB014776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014776/BDB014776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340569 IC50 20 nM High DOI: 10.7270/Q23N25G6 1