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BDBM50200381

E3L048322
Internal ID: BDB048322
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048322/BDB048322.sdf
Basic Properties
Compound ID
E3L048322
Internal ID
BDB048322
Molecular formula
C15H15F3N4O
Molecular weight
324.306000
Exact mass
324.119796
XLogP
3.0767
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
BAHQNJLZVVLSJW-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c2C1
Aliases
BDBM50200381 (preferred) 1-[3-[3-(Trifluoromethyl)anilino]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50200381 (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:BDBM50200381 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50200381 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50200381 Open - 10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem CID134134171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2[nH]nc(Nc3cccc(C(F)(F)F)c3)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048322/BDB048322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048322/BDB048322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048322/BDB048322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048322/BDB048322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048322/BDB048322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50200381 IC50 100 nM High DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50200381 IC50 100 nM High DOI: 10.1021/acs.jmedchem.6b01022
PMID: 27682507 		1