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BDBM50542060

E3L060006

Internal ID: BDB060006

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB060006/BDB060006.sdf

Basic Properties

Compound ID

E3L060006

Internal ID

BDB060006

Molecular formula

C27H26N6O

Molecular weight

450.546000

Exact mass

450.216809

XLogP

4.4269

TPSA

95.6300

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

34 / 4

Activity summary

IC50 < 0.50000000 nM
7 activity record(s) imported

InChIKey

SEDFZSHSBUXKAC-NIYFSFCBSA-N

SMILES

C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1

Aliases

BDBM50542060 (preferred) (R)-2-(((S)-2-(4-Cyanophenyl)propyl)amino)-N-(5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl)-2-phenylacetamide (source_name) BDBM50542060 (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:BDBM50542060	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50542060	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50542060	Open	-	10.7270/Q2C53Q11; 10.7270/Q222302Z; 10.1021/acsmedchemlett.0c00155; 10.1021/acsmedchemlett.3c00490 PMID: 32551019; 38505842
PubChem	CID146014965	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C)c2)cn1)c1ccccc1)c1ccc(C#N)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060006/BDB060006.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060006/BDB060006.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060006/BDB060006.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060006/BDB060006.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060006/BDB060006.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50542060	IC50	116 nM	Moderate	DOI: 10.1021/acsmedchemlett.3c00490 PMID: 38505842	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50542060	IC50	2.9 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542060	IC50	280 nM	Moderate	DOI: 10.7270/Q222302Z	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542060	IC50	8.1 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542060	IC50	11 nM	High	DOI: 10.1021/acsmedchemlett.3c00490 PMID: 38505842	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542060	IC50	<0.5 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542060	IC50	1800 nM	Low	DOI: 10.7270/Q2C53Q11	1