< Back to small molecule database

US11414384, Example 117 Isomer 1

E3L027030
Internal ID: BDB027030
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027030/BDB027030.sdf
Basic Properties
Compound ID
E3L027030
Internal ID
BDB027030
Molecular formula
C27H23FN4O
Molecular weight
438.506000
Exact mass
438.185590
XLogP
5.2490
TPSA
62.7100
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 839.00000000 nM
1 activity record(s) imported
InChIKey
WRKLALHWRDZFCU-SANMLTNESA-N
SMILES
O=C(c1c[nH]c2cc(-n3ccnc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1
Aliases
BDBM564386 (preferred) US11414384, Example 117 Isomer 1 (source_name) BDBM564386 (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:BDBM564386 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564386 Open - 10.7270/Q22F7RPF
PubChem CID139422931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2cc(-n3ccnc3)ccc12)[C@@H](NCCc1ccc(F)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027030/BDB027030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027030/BDB027030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027030/BDB027030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027030/BDB027030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027030/BDB027030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564386 IC50 839 nM Moderate DOI: 10.7270/Q22F7RPF 1