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BDBM50537295

E3L059800

Internal ID: BDB059800

Activity data available Local docking-ready structure

Dock with Q09472

Structure

/e3_file/ligand_db/generated/BDB059800/BDB059800.sdf

Basic Properties

Compound ID

E3L059800

Internal ID

BDB059800

Molecular formula

C42H71N13O13

Molecular weight

966.108000

Exact mass

965.529429

XLogP

-3.8940

TPSA

429.6200

HBA / HBD

13 / 14

Rotatable bonds

Heavy atoms / rings

68 / 1

Activity summary

Kd unknown 690.00000000 nM
2 activity record(s) imported

InChIKey

HNMGNQLZEXZQMB-OTZFQDRUSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O

Aliases

BDBM50537295 (preferred) BDBM50537295 (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:BDBM50537295	medium ; target=Histone acetyltransferase p300; Hypoxia-inducible factor 1-alpha

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50537295	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	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](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/BDB059800/BDB059800.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059800/BDB059800.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059800/BDB059800.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059800/BDB059800.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059800/BDB059800.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50537295	Kd	690 nM	Moderate	DOI: 10.1016/j.bmc.2019.01.042 PMID: 30819620	1
Hypoxia-inducible factor 1-alpha Q09472 E3 ligase component	BindingDB:BDBM50537295	Ki	3500 nM	Low	DOI: 10.1016/j.bmc.2019.01.042 PMID: 30819620	1