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BDBM50495432

E3L057741
Internal ID: BDB057741
Activity data available Local docking-ready structure
Dock with O15164 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057741/BDB057741.sdf
Basic Properties
Compound ID
E3L057741
Internal ID
BDB057741
Molecular formula
C20H19N5O
Molecular weight
345.406000
Exact mass
345.158960
XLogP
3.9098
TPSA
72.1800
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 6310.00000000 nM
2 activity record(s) imported
InChIKey
PMYGONIFXBXQCE-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
Aliases
BDBM50495432 (preferred) N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)phenyl]propanamide (source_name) BDBM50495432 (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:BDBM50495432 medium
; target=Transcription intermediary factor 1-alpha
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50495432 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495432 Open - 10.1021/jm401568s PMID: 24313754
PubChem CID4908238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057741/BDB057741.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057741/BDB057741.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057741/BDB057741.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057741/BDB057741.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057741/BDB057741.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50495432 IC50 6310 nM Low DOI: 10.1021/jm401568s
PMID: 24313754 		1
Transcription intermediary factor 1-alpha
O15164
E3 ligase component 		BindingDB:BDBM50495432 IC50 <100000 nM Uncertain DOI: 10.1021/jm401568s
PMID: 24313754 		1