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BDBM50537297

E3L059802
Internal ID: BDB059802
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059802/BDB059802.sdf
Basic Properties
Compound ID
E3L059802
Internal ID
BDB059802
Molecular formula
C29H32N4O6S4
Molecular weight
660.865000
Exact mass
660.120469
XLogP
1.6352
TPSA
130.4900
HBA / HBD
10 / 3
Rotatable bonds
9
Heavy atoms / rings
43 / 8
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
UUONGCFZYQAMCW-DZUOILHNSA-N
SMILES
CN1C(=O)[C@@]2(Cc3ccc(CCc4ccc(C[C@@]56SS[C@@](CO)(C(=O)N5C)N(C)C6=O)cc4)cc3)NC(=O)[C@]1(CO)SS2
Aliases
BDBM50537297 (preferred) BDBM50537297 (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:BDBM50537297 medium
; target=Histone acetyltransferase p300; Hypoxia-inducible factor 1-alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50537297 Open - 10.1016/j.bmc.2019.01.042 PMID: 30819620
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)NC(=O)[C@]1(CO)SS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059802/BDB059802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059802/BDB059802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059802/BDB059802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059802/BDB059802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059802/BDB059802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50537297 Kd 3620 nM Low DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1
Hypoxia-inducible factor 1-alpha
Q09472
E3 ligase component 		BindingDB:BDBM50537297 IC50 600 nM Moderate DOI: 10.1016/j.bmc.2019.01.042
PMID: 30819620 		1