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BDBM50495425

E3L057734
Internal ID: BDB057734
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057734/BDB057734.sdf
Basic Properties
Compound ID
E3L057734
Internal ID
BDB057734
Molecular formula
C28H29N7O3S
Molecular weight
543.653000
Exact mass
543.205259
XLogP
3.8141
TPSA
104.9600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 794.00000000 nM
1 activity record(s) imported
InChIKey
APJDTDALQSVARU-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2N2CCN(C)CC2)cc1
Aliases
BDBM50495425 (preferred) 4-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]benzenesulfonamide (source_name) BDBM50495425 (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:BDBM50495425 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495425 Open - 10.1021/jm401568s PMID: 24313754
PubChem CID76328466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc(-c3nn4c(C)nnc4c4ccccc34)ccc2N2CCN(C)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057734/BDB057734.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057734/BDB057734.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057734/BDB057734.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057734/BDB057734.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057734/BDB057734.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50495425 IC50 794 nM Moderate DOI: 10.1021/jm401568s
PMID: 24313754 		1