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BDBM340684

E3L014877
Internal ID: BDB014877
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB014877/BDB014877.sdf
Basic Properties
Compound ID
E3L014877
Internal ID
BDB014877
Molecular formula
C18H24N4O2
Molecular weight
328.416000
Exact mass
328.189926
XLogP
2.3930
TPSA
70.3900
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
VQILSULBDGVQBX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2C(C)CO)C1
Aliases
BDBM340684 (preferred) 1-(1-(1-hydroxypropan-2-yl)-3-(m-tolylamino)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-5(4H)-yl)ethanone (source_name) BDBM340684 (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:BDBM340684 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM340684 Open - 10.7270/Q23N25G6
PubChem CID121376822 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(Nc3cccc(C)c3)nn2C(C)CO)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014877/BDB014877.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014877/BDB014877.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014877/BDB014877.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014877/BDB014877.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014877/BDB014877.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM340684 IC50 220 nM Moderate DOI: 10.7270/Q23N25G6 1