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BDBM50594047

E3L062102
Internal ID: BDB062102
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062102/BDB062102.sdf
Basic Properties
Compound ID
E3L062102
Internal ID
BDB062102
Molecular formula
C34H33N5O
Molecular weight
527.672000
Exact mass
527.268511
XLogP
6.6874
TPSA
99.0800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
JCXDXLUPCZFJKO-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccc(N)cc4)cc3)cc2)cc1
Aliases
BDBM50594047 (preferred) 4-[4-[3-[4-(4-Aminophenyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]aniline (source_name) BDBM50594047 (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:BDBM50594047 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594047 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID168283283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccc(N)cc4)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062102/BDB062102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062102/BDB062102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062102/BDB062102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062102/BDB062102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062102/BDB062102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594047 IC50 2300 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1