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BDBM50594193

E3L062104
Internal ID: BDB062104
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062104/BDB062104.sdf
Basic Properties
Compound ID
E3L062104
Internal ID
BDB062104
Molecular formula
C27H30ClN3O3
Molecular weight
480.008000
Exact mass
479.197569
XLogP
6.2313
TPSA
73.3100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
RWBGOCCFUONRBJ-MEMLXQNLSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](O)CC2)cc1Cl
Aliases
BDBM50594193 (preferred) BDBM50594193 (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:BDBM50594193 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594193 Open - 10.7270/Q2V41078 PMID: 35569250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](O)CC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062104/BDB062104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062104/BDB062104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062104/BDB062104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062104/BDB062104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062104/BDB062104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594193 IC50 48 nM High DOI: 10.7270/Q2V41078
PMID: 35569250 		1