< Back to small molecule database

BDBM50562134

E3L060632
Internal ID: BDB060632
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060632/BDB060632.sdf
Basic Properties
Compound ID
E3L060632
Internal ID
BDB060632
Molecular formula
C29H28N4O2
Molecular weight
464.569000
Exact mass
464.221226
XLogP
5.1066
TPSA
97.7800
HBA / HBD
4 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 8.80000000 nM
1 activity record(s) imported
InChIKey
QDOIWXLZWGTZOU-XHCCPWGMSA-N
SMILES
CCNC(=O)c1ccc2c(C(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM50562134 (preferred) 3-[(2R)-2-[[(2S)-2-(4-cyanophenyl)propyl]amino]-2-phenylacetyl]-N-ethyl-1H-indole-6-carboxamide (source_name) BDBM50562134 (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:BDBM50562134 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562134 Open - 10.1016/j.ejmech.2020.112861 PMID: 33045661
PubChem CID156132148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1ccc2c(C(=O)[C@H](NC[C@@H](C)c3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060632/BDB060632.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060632/BDB060632.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060632/BDB060632.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060632/BDB060632.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060632/BDB060632.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50562134 IC50 8.8 nM Very high DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1