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BDBM50524834

E3L059146
Internal ID: BDB059146
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059146/BDB059146.sdf
Basic Properties
Compound ID
E3L059146
Internal ID
BDB059146
Molecular formula
C44H73N13O14
Molecular weight
1008.145000
Exact mass
1007.539994
XLogP
-3.5872
TPSA
446.6900
HBA / HBD
13 / 14
Rotatable bonds
28
Heavy atoms / rings
71 / 1
Activity summary
Kd unknown 690.00000000 nM
1 activity record(s) imported
InChIKey
NMUGIQNATVGVKI-DQNVLLNPSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N1CC/C=C\CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Aliases
BDBM50524834 (preferred) BDBM50524834 (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:BDBM50524834 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524834 Open - 10.1021/acs.jmedchem.8b01596 PMID: 30682255
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N1CC/C=C\CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059146/BDB059146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059146/BDB059146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059146/BDB059146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059146/BDB059146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059146/BDB059146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50524834 Kd 690 nM Moderate DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1