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BDBM50456443

E3L056945
Internal ID: BDB056945
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB056945/BDB056945.sdf
Basic Properties
Compound ID
E3L056945
Internal ID
BDB056945
Molecular formula
C91H106N26O20
Molecular weight
1884.011000
Exact mass
1882.807670
XLogP
6.6708
TPSA
543.5300
HBA / HBD
24 / 12
Rotatable bonds
45
Heavy atoms / rings
137 / 12
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
XTOPVFVFNKDVHL-NCDVPGOZSA-N
SMILES
CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
Aliases
BDBM50456443 (preferred) BDBM50456443 (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:BDBM50456443 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50456443 Open - 10.1016/j.ejmech.2017.06.037 PMID: 28686912
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC1=NN(c2ccc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)Nc3cc(C(=O)Nc4cn(C)c(C(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)NCCCC(=O)Nc7cc(C(=O)Nc8cc(C(=O)Nc9cc(C(=O)Nc%10cc(C(=O)NCCCN(C)C)n(C)c%10)n(C)c9)n(C)c8)n(C)c7)n(C)c6)n5)n4)n(C)c3)cc2)C(=O)/C1=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056945/BDB056945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056945/BDB056945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056945/BDB056945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056945/BDB056945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056945/BDB056945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50456443 IC50 3900 nM Low DOI: 10.1016/j.ejmech.2017.06.037
PMID: 28686912 		1