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BDBM50495431

E3L057740
Internal ID: BDB057740
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057740/BDB057740.sdf
Basic Properties
Compound ID
E3L057740
Internal ID
BDB057740
Molecular formula
C21H22N6O3S
Molecular weight
438.513000
Exact mass
438.147410
XLogP
2.4610
TPSA
101.7200
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 631.00000000 nM
1 activity record(s) imported
InChIKey
MYFFGZYMLKZBPZ-UHFFFAOYSA-N
SMILES
Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)nn12
Aliases
BDBM50495431 (preferred) N-[5-(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-morpholin-4-ylphenyl]methanesulfonamide (source_name) BDBM50495431 (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:BDBM50495431 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495431 Open - 10.1021/jm401568s PMID: 24313754
PubChem CID76317442 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057740/BDB057740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057740/BDB057740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057740/BDB057740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057740/BDB057740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057740/BDB057740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50495431 IC50 631 nM Moderate DOI: 10.1021/jm401568s
PMID: 24313754 		1