< Back to small molecule database

BDBM50286457

E3L050997
Internal ID: BDB050997
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB050997/BDB050997.sdf
Basic Properties
Compound ID
E3L050997
Internal ID
BDB050997
Molecular formula
C26H28N4O3
Molecular weight
444.535000
Exact mass
444.216141
XLogP
3.4581
TPSA
85.5100
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5100.00000000 nM
3 activity record(s) imported
InChIKey
JHUDBMMZTGBDJG-UHFFFAOYSA-N
SMILES
CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O
Aliases
BDBM50286457 (preferred) N-benzyl-N-(1-cyclopropylethyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide (source_name) BDBM50286457 (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:BDBM50286457 medium
; target=Histone acetyltransferase p300; CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286457 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286457 Open - 10.7270/Q269789K; 10.1021/acsmedchemlett.7b00395 PMID: 28953875; 29348807
PubChem CID47009782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050997/BDB050997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050997/BDB050997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050997/BDB050997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050997/BDB050997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050997/BDB050997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286457 IC50 5100 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286457 IC50 5100 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50286457 IC50 5100 nM Low DOI: 10.7270/Q269789K
PMID: 28953875 		1