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US11414384, Example 108 Isomer 1

E3L027012
Internal ID: BDB027012
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027012/BDB027012.sdf
Basic Properties
Compound ID
E3L027012
Internal ID
BDB027012
Molecular formula
C29H24ClN3O
Molecular weight
465.984000
Exact mass
465.160790
XLogP
6.6396
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1600.00000000 nM
1 activity record(s) imported
InChIKey
FWJOBGUDYXJODY-MUUNZHRXSA-N
SMILES
O=C(c1c[nH]c2cc(-c3ccccn3)ccc12)[C@H](NCCc1ccc(Cl)cc1)c1ccccc1
Aliases
BDBM564331 (preferred) US11414384, Example 108 Isomer 1 (source_name) BDBM564331 (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:BDBM564331 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564331 Open - 10.7270/Q22F7RPF
PubChem CID156114907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2cc(-c3ccccn3)ccc12)[C@H](NCCc1ccc(Cl)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027012/BDB027012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027012/BDB027012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027012/BDB027012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027012/BDB027012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027012/BDB027012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564331 IC50 1600 nM Low DOI: 10.7270/Q22F7RPF 1