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BDBM50586510

E3L061754

Internal ID: BDB061754

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB061754/BDB061754.sdf

Basic Properties

Compound ID

E3L061754

Internal ID

BDB061754

Molecular formula

C76H123N19O21

Molecular weight

1638.932000

Exact mass

1637.914092

XLogP

-1.9792

TPSA

648.4400

HBA / HBD

20 / 22

Rotatable bonds

Heavy atoms / rings

116 / 3

Activity summary

Kd unknown 1544.00000000 nM
2 activity record(s) imported

InChIKey

CTDVXCDYVXDYIC-WBMSIDMLSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O

Aliases

BDBM50586510 (preferred) H-Gly-Leu-Asp-Arg-Ile-Lys-Glu-Leu-Pro-Glu-Leu-Trp-Leu-Gly-OH (source_name) BDBM50586510 (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:BDBM50586510	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50586510	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50586510	Open	-	10.1021/acs.jmedchem.1c01043 PMID: 34472840
PubChem	CID166627063	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](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061754/BDB061754.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061754/BDB061754.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061754/BDB061754.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061754/BDB061754.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061754/BDB061754.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50586510	Kd	1544 nM	Low	DOI: 10.1021/acs.jmedchem.1c01043 PMID: 34472840	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50586510	Kd	1544 nM	Low	DOI: 10.1021/acs.jmedchem.1c01043 PMID: 34472840	1