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US11414384, Example 186 Isomer 2

E3L027164
Internal ID: BDB027164
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027164/BDB027164.sdf
Basic Properties
Compound ID
E3L027164
Internal ID
BDB027164
Molecular formula
C26H23N5O
Molecular weight
421.504000
Exact mass
421.190260
XLogP
4.7093
TPSA
86.4600
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 3540.00000000 nM
1 activity record(s) imported
InChIKey
MRGSQXUCRVEMHI-XMMPIXPASA-N
SMILES
O=C(c1c[nH]c2ccccc12)[C@H](NCCc1ccc(-c2nnc[nH]2)cc1)c1ccccc1
Aliases
BDBM564851 (preferred) US11414384, Example 186 Isomer 2 (source_name) BDBM564851 (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:BDBM564851 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564851 Open - 10.7270/Q22F7RPF
PubChem CID139416187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1c[nH]c2ccccc12)[C@H](NCCc1ccc(-c2nnc[nH]2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027164/BDB027164.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027164/BDB027164.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027164/BDB027164.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027164/BDB027164.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027164/BDB027164.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564851 IC50 3540 nM Low DOI: 10.7270/Q22F7RPF 1