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BDBM50200426

E3L048365
Internal ID: BDB048365
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048365/BDB048365.sdf
Basic Properties
Compound ID
E3L048365
Internal ID
BDB048365
Molecular formula
C18H24N4O
Molecular weight
312.417000
Exact mass
312.195011
XLogP
3.2497
TPSA
50.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
QKJJFWYEGUSNLI-UHFFFAOYSA-N
SMILES
CCCn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2
Aliases
BDBM50200426 (preferred) 1-[3-(3-methylanilino)-1-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50200426 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200426 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200426 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200426 Open - 10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem CID134157699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(Nc2cccc(C)c2)c2c1CCN(C(C)=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048365/BDB048365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048365/BDB048365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048365/BDB048365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048365/BDB048365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048365/BDB048365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200426 IC50 70 nM High DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200426 IC50 70 nM High DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1