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US11414384, Example 72 Isomer 1

E3L026940
Internal ID: BDB026940
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026940/BDB026940.sdf
Basic Properties
Compound ID
E3L026940
Internal ID
BDB026940
Molecular formula
C29H24ClN5O
Molecular weight
493.998000
Exact mass
493.166938
XLogP
5.8498
TPSA
86.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 733.00000000 nM
1 activity record(s) imported
InChIKey
QSRCZOIDXHAXLY-NDEPHWFRSA-N
SMILES
Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4Cl)c4ccccc4)c[nH]c3c2)cn1
Aliases
BDBM564133 (preferred) US11414384, Example 72 Isomer 1 (source_name) BDBM564133 (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:BDBM564133 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564133 Open - 10.7270/Q22F7RPF
PubChem CID139422739 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(C#N)cc4Cl)c4ccccc4)c[nH]c3c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026940/BDB026940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026940/BDB026940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026940/BDB026940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026940/BDB026940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026940/BDB026940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564133 IC50 733 nM Moderate DOI: 10.7270/Q22F7RPF 1