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H-Gln-Leu-Thr-Ser-Tyr-Asp-Cys-Glu-Val-Asn-Ala-OH

E3L059798
Internal ID: BDB059798
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059798/BDB059798.sdf
Basic Properties
Compound ID
E3L059798
Internal ID
BDB059798
Molecular formula
C51H79N13O21S
Molecular weight
1242.330000
Exact mass
1241.523418
XLogP
-7.3001
TPSA
575.7900
HBA / HBD
20 / 20
Rotatable bonds
39
Heavy atoms / rings
86 / 1
Activity summary
Kd unknown 6740.00000000 nM
1 activity record(s) imported
InChIKey
BPGJODCHUGTRMW-IBKPEGKLSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O
Aliases
BDBM50537293 (preferred) H-Gln-Leu-Thr-Ser-Tyr-Asp-Cys-Glu-Val-Asn-Ala-OH (source_name) BDBM50537293 (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:BDBM50537293 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537293 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
PubChem CID155567681 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059798/BDB059798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059798/BDB059798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059798/BDB059798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059798/BDB059798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059798/BDB059798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537293 Kd 6740 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1