< Back to small molecule database

US11414384, Example 182 Isomer 2

E3L027156
Internal ID: BDB027156
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027156/BDB027156.sdf
Basic Properties
Compound ID
E3L027156
Internal ID
BDB027156
Molecular formula
C30H29N5O3
Molecular weight
507.594000
Exact mass
507.227040
XLogP
3.8789
TPSA
126.0300
HBA / HBD
5 / 4
Rotatable bonds
11
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 514.00000000 nM
1 activity record(s) imported
InChIKey
BDEXXQWRKMADHQ-NDEPHWFRSA-N
SMILES
NC(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(CCO)c4)ccc23)c2ccccc2)cc1
Aliases
BDBM564796 (preferred) US11414384, Example 182 Isomer 2 (source_name) BDBM564796 (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:BDBM564796 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564796 Open - 10.7270/Q22F7RPF
PubChem CID139422763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(CCO)c4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027156/BDB027156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027156/BDB027156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027156/BDB027156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027156/BDB027156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027156/BDB027156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564796 IC50 514 nM Moderate DOI: 10.7270/Q22F7RPF 1