< Back to small molecule database

BDBM50616174

E3L063309
Internal ID: BDB063309
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB063309/BDB063309.sdf
Basic Properties
Compound ID
E3L063309
Internal ID
BDB063309
Molecular formula
C25H28N4O3
Molecular weight
432.524000
Exact mass
432.216141
XLogP
4.0130
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 254.00000000 nM
2 activity record(s) imported
InChIKey
XBDPBTSCHVDILV-JOCHJYFZSA-N
SMILES
COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4c3)CCCC2)cc1
Aliases
BDBM50616174 (preferred) (2R)-N-(1H-indazol-5-yl)-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-2-carboxamide (source_name) BDBM50616174 (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:BDBM50616174 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50616174 Open - 10.1021/acs.jmedchem.2c01641 PMID: 36572866
PubChem CID142504335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc4[nH]ncc4c3)CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063309/BDB063309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063309/BDB063309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063309/BDB063309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063309/BDB063309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063309/BDB063309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616174 IC50 254 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50616174 IC50 916 nM Moderate DOI: 10.1021/acs.jmedchem.2c01641
PMID: 36572866 		1