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H-Asp-Glu-Glu-Val-Leu-Met-Ser-Leu-Val-Ile-Glu-Met-OH

E3L061756

Internal ID: BDB061756

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB061756/BDB061756.sdf

Basic Properties

Compound ID

E3L061756

Internal ID

BDB061756

Molecular formula

C60H102N12O22S2

Molecular weight

1407.672000

Exact mass

1406.667305

XLogP

-2.2510

TPSA

552.8500

HBA / HBD

20 / 18

Rotatable bonds

Heavy atoms / rings

96 / 0

Activity summary

Kd unknown 228.00000000 nM
2 activity record(s) imported

InChIKey

JQHRYVMEBZSFGK-YNHQHYGASA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O

Aliases

BDBM50586512 (preferred) H-Asp-Glu-Glu-Val-Leu-Met-Ser-Leu-Val-Ile-Glu-Met-OH (source_name) BDBM50586512 (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:BDBM50586512	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50586512	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50586512	Open	-	10.1021/acs.jmedchem.1c01043 PMID: 34472840
PubChem	CID166634965	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061756/BDB061756.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061756/BDB061756.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061756/BDB061756.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061756/BDB061756.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061756/BDB061756.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50586512	Kd	228 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c01043 PMID: 34472840	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50586512	Kd	228 nM	Moderate	DOI: 10.1021/acs.jmedchem.1c01043 PMID: 34472840	1