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BDBM50600299

E3L062359
Internal ID: BDB062359
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062359/BDB062359.sdf
Basic Properties
Compound ID
E3L062359
Internal ID
BDB062359
Molecular formula
C24H28N4O3
Molecular weight
420.513000
Exact mass
420.216141
XLogP
3.8689
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 220.00000000 nM
2 activity record(s) imported
InChIKey
IAVXXMLYPUUEOX-MRXNPFEDSA-N
SMILES
COc1ccc(C2(C(=O)N(C)[C@H](C)C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
Aliases
BDBM50600299 (preferred) N-[(2R)-1-(1H-indazol-4-ylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide (source_name) BDBM50600299 (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:BDBM50600299 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600299 Open - 10.7270/Q27W6H8T PMID: 35413416
PubChem CID168289401 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N(C)[C@H](C)C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062359/BDB062359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062359/BDB062359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062359/BDB062359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062359/BDB062359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062359/BDB062359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600299 IC50 5020 nM Low DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600299 IC50 220 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1