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US11414384, Example 171 Isomer 2

E3L027134
Internal ID: BDB027134
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027134/BDB027134.sdf
Basic Properties
Compound ID
E3L027134
Internal ID
BDB027134
Molecular formula
C30H28N4O2
Molecular weight
476.580000
Exact mass
476.221226
XLogP
5.0319
TPSA
88.9900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 932.00000000 nM
1 activity record(s) imported
InChIKey
SFXPXSROFNRWCS-MUUNZHRXSA-N
SMILES
N#Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)N4CCCC4)ccc23)c2ccccc2)cc1
Aliases
BDBM564698 (preferred) US11414384, Example 171 Isomer 2 (source_name) BDBM564698 (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:BDBM564698 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564698 Open - 10.7270/Q22F7RPF
PubChem CID156115012 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(C(=O)N4CCCC4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027134/BDB027134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027134/BDB027134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027134/BDB027134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027134/BDB027134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027134/BDB027134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564698 IC50 932 nM Moderate DOI: 10.7270/Q22F7RPF 1