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BDBM50495426

E3L057735
Internal ID: BDB057735
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB057735/BDB057735.sdf
Basic Properties
Compound ID
E3L057735
Internal ID
BDB057735
Molecular formula
C26H23ClN6O3S
Molecular weight
535.029000
Exact mass
534.124087
XLogP
4.5437
TPSA
101.7200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
WLUMGCPGWDQOSB-UHFFFAOYSA-N
SMILES
Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12
Aliases
BDBM50495426 (preferred) 2-Chloro-N-[5-(3-Methyl[1,2,4]triazolo[3,4-A]phthalazin-6-Yl)-2-(Morpholin-4-Yl)phenyl]benzenesulfonamide (source_name) BDBM50495426 (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:BDBM50495426 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50495426 Open - 10.1021/jm401568s PMID: 24313754
PubChem CID76310219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057735/BDB057735.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057735/BDB057735.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057735/BDB057735.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057735/BDB057735.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057735/BDB057735.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50495426 IC50 200 nM Moderate DOI: 10.1021/jm401568s
PMID: 24313754 		1