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BDBM50567480

E3L060732
Internal ID: BDB060732
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060732/BDB060732.sdf
Basic Properties
Compound ID
E3L060732
Internal ID
BDB060732
Molecular formula
C24H29N5O
Molecular weight
403.530000
Exact mass
403.237211
XLogP
3.1064
TPSA
99.0800
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
HDFADWJZFCAEBH-UHFFFAOYSA-N
SMILES
NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
Aliases
BDBM50567480 (preferred) [4-[3-[4-(Aminomethyl)phenyl]-5-(piperidin-4-ylmethoxy)pyrazin-2-yl]phenyl]methanamine (source_name) BDBM50567480 (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:BDBM50567480 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567480 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID164623106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060732/BDB060732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060732/BDB060732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060732/BDB060732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060732/BDB060732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060732/BDB060732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50567480 IC50 2800 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1