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Ac-Cys(1)-Trp-Lys-Lys(Ac)-Leu-Cys(1)-Phe-Lys-NH2

E3L046825

Internal ID: BDB046825

Activity data available Local docking-ready structure

Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB046825/BDB046825.sdf

Basic Properties

Compound ID

E3L046825

Internal ID

BDB046825

Molecular formula

C54H81N13O10S2

Molecular weight

1136.457000

Exact mass

1135.567078

XLogP

0.3422

TPSA

372.8200

HBA / HBD

14 / 13

Rotatable bonds

Heavy atoms / rings

79 / 4

Activity summary

IC50 unknown 5000.00000000 nM
1 activity record(s) imported

InChIKey

GKWDXWRCTFLLLH-QVWIHFFISA-N

SMILES

CC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O

Aliases

BDBM50150939 (preferred) Ac-Cys(1)-Trp-Lys-Lys(Ac)-Leu-Cys(1)-Phe-Lys-NH2 (source_name) BDBM50150939 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50150939	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50150939	Open	-	10.1021/acs.jmedchem.5b00171 PMID: 26125948
PubChem	CID127034116	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046825/BDB046825.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046825/BDB046825.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046825/BDB046825.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046825/BDB046825.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046825/BDB046825.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50150939	IC50	5000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00171 PMID: 26125948	1