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BDBM50366313

E3L054219

Internal ID: BDB054219

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB054219/BDB054219.sdf

Basic Properties

Compound ID

E3L054219

Internal ID

BDB054219

Molecular formula

C29H46O2

Molecular weight

426.685000

Exact mass

426.349781

XLogP

7.1239

TPSA

37.3000

HBA / HBD

2 / 1

Rotatable bonds

Heavy atoms / rings

31 / 4

Activity summary

IC50 > 10000.00000000 nM
1 activity record(s) imported

InChIKey

LMPCTOZUSBHCDD-RPYITFMVSA-N

SMILES

C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O

Aliases

BDBM50366313 (preferred) (1R,2R,5S,7R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-9(17)-en-10-one (source_name) BDBM50366313 (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:BDBM50366313	medium ; target=Histone acetyltransferase p300

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50366313	Open	-	10.1021/acs.jnatprod.8b00281 PMID: 29989811
PubChem	CID145955376	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC1=C3[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CCC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054219/BDB054219.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054219/BDB054219.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054219/BDB054219.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054219/BDB054219.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054219/BDB054219.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50366313	IC50	>10000 nM	Low	DOI: 10.1021/acs.jnatprod.8b00281 PMID: 29989811	1