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BDBM50571569

E3L060941
Internal ID: BDB060941
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060941/BDB060941.sdf
Basic Properties
Compound ID
E3L060941
Internal ID
BDB060941
Molecular formula
C53H76N10O8S
Molecular weight
1013.320000
Exact mass
1012.556830
XLogP
6.6248
TPSA
205.9300
HBA / HBD
13 / 5
Rotatable bonds
28
Heavy atoms / rings
72 / 8
Activity summary
Kd unknown 13000.00000000 nM
1 activity record(s) imported
InChIKey
RJRNVKXQTFYPOB-DNAHZZCBSA-N
SMILES
Cc1noc(C)c1-c1ccc2nc(-c3ccc(N4CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)cc3)c(NC3CCCCC3)n2c1
Aliases
BDBM50571569 (preferred) BDBM50571569 (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:BDBM50571569 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50571569 Open - 10.1021/acs.jmedchem.0c02232 PMID: 33872011
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2nc(-c3ccc(N4CCN(C(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)CC4)cc3)c(NC3CCCCC3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060941/BDB060941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060941/BDB060941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060941/BDB060941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060941/BDB060941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060941/BDB060941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50571569 Kd 13000 nM Low DOI: 10.1021/acs.jmedchem.0c02232
PMID: 33872011 		1