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US11414384, Example 174 Isomer 1

E3L027139
Internal ID: BDB027139
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027139/BDB027139.sdf
Basic Properties
Compound ID
E3L027139
Internal ID
BDB027139
Molecular formula
C29H26N4O3
Molecular weight
478.552000
Exact mass
478.200491
XLogP
3.9245
TPSA
107.0100
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 965.00000000 nM
1 activity record(s) imported
InChIKey
COUGKKIFIZWGAH-MHZLTWQESA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NC4COC4)ccc23)c2ccccc2)cc1
Aliases
BDBM564709 (preferred) US11414384, Example 174 Isomer 1 (source_name) BDBM564709 (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:BDBM564709 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564709 Open - 10.7270/Q22F7RPF
PubChem CID139422744 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)NC4COC4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027139/BDB027139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027139/BDB027139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027139/BDB027139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027139/BDB027139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027139/BDB027139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564709 IC50 965 nM Moderate DOI: 10.7270/Q22F7RPF 1