< Back to small molecule database

US11414384, Example 144 Isomer 2

E3L027084
Internal ID: BDB027084
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027084/BDB027084.sdf
Basic Properties
Compound ID
E3L027084
Internal ID
BDB027084
Molecular formula
C25H25N3O4S
Molecular weight
463.559000
Exact mass
463.156577
XLogP
3.5802
TPSA
114.2800
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1410.00000000 nM
1 activity record(s) imported
InChIKey
VSADBZVKZQXXLV-HSZRJFAPSA-N
SMILES
COc1cccc2c(C(=O)[C@H](NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)c[nH]c12
Aliases
BDBM564531 (preferred) US11414384, Example 144 Isomer 2 (source_name) BDBM564531 (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:BDBM564531 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564531 Open - 10.7270/Q22F7RPF
PubChem CID156114871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(C(=O)[C@H](NCCc3ccc(S(N)(=O)=O)cc3)c3ccccc3)c[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027084/BDB027084.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027084/BDB027084.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027084/BDB027084.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027084/BDB027084.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027084/BDB027084.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564531 IC50 1410 nM Low DOI: 10.7270/Q22F7RPF 1