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BDBM50524835

E3L059147
Internal ID: BDB059147
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB059147/BDB059147.sdf
Basic Properties
Compound ID
E3L059147
Internal ID
BDB059147
Molecular formula
C30H34N4O6S4
Molecular weight
674.892000
Exact mass
674.136119
XLogP
1.9774
TPSA
121.7000
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
YVDMZGMWMJONGA-KRCBVYEFSA-N
SMILES
CN1C(=O)[C@]2(Cc3ccc(CCc4ccc(C[C@@]56SS[C@@](CO)(C(=O)N5C)N(C)C6=O)cc4)cc3)SS[C@@]1(CO)C(=O)N2C
Aliases
BDBM50524835 (preferred) BDBM50524835 (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:BDBM50524835 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50524835 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50524835 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 CN1C(=O)[C@]2(Cc3ccc(CCc4ccc(C[C@@]56SS[C@@](CO)(C(=O)N5C)N(C)C6=O)cc4)cc3)SS[C@@]1(CO)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059147/BDB059147.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059147/BDB059147.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059147/BDB059147.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059147/BDB059147.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059147/BDB059147.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50524835 IC50 600 nM Moderate DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50524835 IC50 600 nM Moderate DOI: 10.1021/acs.jmedchem.8b01596
PMID: 30682255 		1