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US11414384, Example 83 Isomer 1

E3L026960
Internal ID: BDB026960
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026960/BDB026960.sdf
Basic Properties
Compound ID
E3L026960
Internal ID
BDB026960
Molecular formula
C28H25ClN4O
Molecular weight
468.988000
Exact mass
468.171689
XLogP
5.9781
TPSA
62.7100
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 388.00000000 nM
2 activity record(s) imported
InChIKey
PREKJLYPZPHGBS-HHHXNRCGSA-N
SMILES
Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)cn1
Aliases
BDBM564192 (preferred) US11414384, Example 83 Isomer 1 (source_name) BDBM564192 (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:BDBM564192 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564192 Open - 10.7270/Q22F7RPF
PubChem CID156114890 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(Cl)cc4)c4ccccc4)c[nH]c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026960/BDB026960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026960/BDB026960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026960/BDB026960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026960/BDB026960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026960/BDB026960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564192 IC50 388 nM Moderate DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564192 IC50 1310 nM Low DOI: 10.7270/Q22F7RPF 1