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BDBM50652791

E3L065424
Internal ID: BDB065424
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065424/BDB065424.sdf
Basic Properties
Compound ID
E3L065424
Internal ID
BDB065424
Molecular formula
C29H34N4O5
Molecular weight
518.614000
Exact mass
518.252920
XLogP
3.3100
TPSA
122.0400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
RYMUHOTVPABKKH-STFFIMJZSA-N
SMILES
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C(C)(C)N)ccc32)C1=O
Aliases
BDBM50652791 (preferred) 2-amino-N-[3-[2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-2-methylpropanamide (source_name) BDBM50652791 (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:BDBM50652791 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50652791 Open - 10.7270/Q269789K PMID: 28953875
PubChem CID162670025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)C(C)(C)N)ccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065424/BDB065424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065424/BDB065424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065424/BDB065424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065424/BDB065424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065424/BDB065424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50652791 IC50 31 nM High DOI: 10.7270/Q269789K
PMID: 28953875 		1