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BDBM50151651

E3L046864
Internal ID: BDB046864
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046864/BDB046864.sdf
Basic Properties
Compound ID
E3L046864
Internal ID
BDB046864
Molecular formula
C33H58N9O19P3S
Molecular weight
1009.860000
Exact mass
1009.278252
XLogP
-0.0507
TPSA
413.9900
HBA / HBD
20 / 11
Rotatable bonds
27
Heavy atoms / rings
65 / 3
Activity summary
IC50 unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
XQXLJFXFNXYRML-HSJNEKGZSA-N
SMILES
CC(C)(C)OC(=O)NCCCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Aliases
BDBM50151651 (preferred) BDBM50151651 (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:BDBM50151651 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151651 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046864/BDB046864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046864/BDB046864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046864/BDB046864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046864/BDB046864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046864/BDB046864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151651 IC50 70 nM High DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1