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BDBM50600298

E3L062358
Internal ID: BDB062358
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062358/BDB062358.sdf
Basic Properties
Compound ID
E3L062358
Internal ID
BDB062358
Molecular formula
C24H28N4O3
Molecular weight
420.513000
Exact mass
420.216141
XLogP
3.8705
TPSA
87.3200
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
QEJJXNXKQNDITO-UHFFFAOYSA-N
SMILES
COc1ccc(C2(C(=O)N(C)CC(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
Aliases
BDBM50600298 (preferred) N-[2-(1H-indazol-4-ylamino)-2-oxoethyl]-1-(4-methoxyphenyl)-N-methylcyclohexane-1-carboxamide (source_name) BDBM50600298 (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:BDBM50600298 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600298 Open - 10.7270/Q27W6H8T PMID: 35413416
PubChem CID142504243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N(C)CC(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062358/BDB062358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062358/BDB062358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062358/BDB062358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062358/BDB062358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062358/BDB062358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600298 IC50 1010 nM Low DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600298 IC50 190 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1