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BDBM50542058

E3L060004
Internal ID: BDB060004
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060004/BDB060004.sdf
Basic Properties
Compound ID
E3L060004
Internal ID
BDB060004
Molecular formula
C25H23N7O
Molecular weight
437.507000
Exact mass
437.196408
XLogP
3.2609
TPSA
108.5200
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 770.00000000 nM
2 activity record(s) imported
InChIKey
CDYZSDIRBQXFGC-XMMPIXPASA-N
SMILES
Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nn2)cn1
Aliases
BDBM50542058 (preferred) (2R)-2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-phenylacetamide (source_name) BDBM50542058 (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:BDBM50542058 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542058 Open - 10.7270/Q2C53Q11; 10.1021/acsmedchemlett.0c00155 PMID: 32551019
PubChem CID156017058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nn2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060004/BDB060004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060004/BDB060004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060004/BDB060004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060004/BDB060004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060004/BDB060004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542058 IC50 >5000 nM Low DOI: 10.7270/Q2C53Q11 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542058 IC50 770 nM Moderate DOI: 10.1021/acsmedchemlett.0c00155
PMID: 32551019 		1