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BDBM50495428

E3L057737
Internal ID: BDB057737
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057737/BDB057737.sdf
Basic Properties
Compound ID
E3L057737
Internal ID
BDB057737
Molecular formula
C18H17N5O2S
Molecular weight
367.434000
Exact mass
367.110296
XLogP
2.9328
TPSA
89.2500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 15849.00000000 nM
2 activity record(s) imported
InChIKey
ZACGKNYCBHUCNI-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O
Aliases
BDBM50495428 (preferred) N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]methanesulfonamide (source_name) BDBM50495428 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15164 TRIM24;RNF82;TIF1;TIF1A
Transcription intermediary factor 1-alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495428 medium
; target=Transcription intermediary factor 1-alpha
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495428 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495428 Open - 10.1021/jm401568s PMID: 24313754
PubChem CID4907545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1NS(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057737/BDB057737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057737/BDB057737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057737/BDB057737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057737/BDB057737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057737/BDB057737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50495428 IC50 15849 nM Low DOI: 10.1021/jm401568s
PMID: 24313754 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50495428 IC50 <100000 nM Uncertain DOI: 10.1021/jm401568s
PMID: 24313754 		1