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BDBM50606589

E3L062805
Internal ID: BDB062805
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062805/BDB062805.sdf
Basic Properties
Compound ID
E3L062805
Internal ID
BDB062805
Molecular formula
C24H24N4O8S
Molecular weight
528.543000
Exact mass
528.131485
XLogP
2.3855
TPSA
160.3400
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 45000.00000000 nM
1 activity record(s) imported
InChIKey
JPJKFRDTRPWLGR-UHFFFAOYSA-N
SMILES
COC(=O)C1CC2CSCN2C12C(=O)Nc1ccc(NCc3ccc([N+](=O)[O-])cc3OCC(=O)O)cc12
Aliases
BDBM50606589 (preferred) 2-[2-[[(6'-methoxycarbonyl-2-oxospiro[1H-indole-3,5'-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazole]-5-yl)amino]methyl]-5-nitrophenoxy]acetic acid (source_name) BDBM50606589 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50606589 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50606589 Open - 10.7270/Q28056QW PMID: 34030087
PubChem CID168299808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1CC2CSCN2C12C(=O)Nc1ccc(NCc3ccc([N+](=O)[O-])cc3OCC(=O)O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062805/BDB062805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062805/BDB062805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062805/BDB062805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062805/BDB062805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062805/BDB062805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50606589 IC50 45000 nM Low DOI: 10.7270/Q28056QW
PMID: 34030087 		1