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US11414384, Example 111 Isomer 2

E3L027019
Internal ID: BDB027019
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027019/BDB027019.sdf
Basic Properties
Compound ID
E3L027019
Internal ID
BDB027019
Molecular formula
C28H23ClN4O
Molecular weight
466.972000
Exact mass
466.156039
XLogP
6.0346
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 556.00000000 nM
1 activity record(s) imported
InChIKey
FKLNNPGHKGJUCX-MHZLTWQESA-N
SMILES
O=C(c1c[nH]c2cc(-c3ccncn3)ccc12)[C@@H](NCCc1ccc(Cl)cc1)c1ccccc1
Aliases
BDBM564360 (preferred) US11414384, Example 111 Isomer 2 (source_name) BDBM564360 (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:BDBM564360 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564360 Open - 10.7270/Q22F7RPF
PubChem CID139423131 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2cc(-c3ccncn3)ccc12)[C@@H](NCCc1ccc(Cl)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027019/BDB027019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027019/BDB027019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027019/BDB027019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027019/BDB027019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027019/BDB027019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564360 IC50 556 nM Moderate DOI: 10.7270/Q22F7RPF 1