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BDBM340575

E3L014782
Internal ID: BDB014782
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014782/BDB014782.sdf
Basic Properties
Compound ID
E3L014782
Internal ID
BDB014782
Molecular formula
C23H25N5O
Molecular weight
387.487000
Exact mass
387.205910
XLogP
4.0033
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
IOASRADDISPRLH-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3ccc(-c4ccccn4)cc3)nn2CC2CC2)C1
Aliases
BDBM340575 (preferred) 1-(1-(cyclopropylmethyl)-3-((4-(pyridin-2-yl)phenyl)amino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone (source_name) BDBM340575 (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:BDBM340575 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340575 Open - 10.7270/Q23N25G6
PubChem CID121373021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3ccc(-c4ccccn4)cc3)nn2CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014782/BDB014782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014782/BDB014782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014782/BDB014782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014782/BDB014782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014782/BDB014782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340575 IC50 20 nM High DOI: 10.7270/Q23N25G6 1