< Back to small molecule database

US11414384, Example 184 Isomer 1

E3L027159
Internal ID: BDB027159
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027159/BDB027159.sdf
Basic Properties
Compound ID
E3L027159
Internal ID
BDB027159
Molecular formula
C29H28N6O2
Molecular weight
492.583000
Exact mass
492.227374
XLogP
3.8984
TPSA
107.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 672.00000000 nM
1 activity record(s) imported
InChIKey
JAEJMLAGUOZPBS-SANMLTNESA-N
SMILES
Cc1nc(C(=O)[C@@H](NCCc2ccc(C(N)=O)cc2)c2ccccc2)c2ccc(-c3cnn(C)c3)cn12
Aliases
BDBM564827 (preferred) US11414384, Example 184 Isomer 1 (source_name) BDBM564827 (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:BDBM564827 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564827 Open - 10.7270/Q22F7RPF
PubChem CID139422772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(=O)[C@@H](NCCc2ccc(C(N)=O)cc2)c2ccccc2)c2ccc(-c3cnn(C)c3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027159/BDB027159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027159/BDB027159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027159/BDB027159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027159/BDB027159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027159/BDB027159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564827 IC50 672 nM Moderate DOI: 10.7270/Q22F7RPF 1