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BDBM50468911

E3L057429
Internal ID: BDB057429
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057429/BDB057429.sdf
Basic Properties
Compound ID
E3L057429
Internal ID
BDB057429
Molecular formula
C17H19N5O3
Molecular weight
341.371000
Exact mass
341.148789
XLogP
-0.8855
TPSA
105.1200
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
MJAAMAZLRWAXMK-UHFFFAOYSA-N
SMILES
O=C1CNCC(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)N1
Aliases
BDBM50468911 (preferred) 6-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]piperazine-2-carboxamide (source_name) BDBM50468911 (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:BDBM50468911 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50468911 Open - 10.1016/j.ejmech.2018.07.042 PMID: 30064119
PubChem CID56877138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNCC(C(=O)NCCn2nc(-c3ccccc3)ccc2=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057429/BDB057429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057429/BDB057429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057429/BDB057429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057429/BDB057429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057429/BDB057429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50468911 IC50 55000 nM Low DOI: 10.1016/j.ejmech.2018.07.042
PMID: 30064119 		1