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BDBM50542055

E3L060001

Internal ID: BDB060001

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB060001/BDB060001.sdf

Basic Properties

Compound ID

E3L060001

Internal ID

BDB060001

Molecular formula

C26H24N6O

Molecular weight

436.519000

Exact mass

436.201159

XLogP

3.8659

TPSA

95.6300

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

33 / 4

Activity summary

IC50 < 0.50000000 nM
4 activity record(s) imported

InChIKey

ZJGMOHOOSGHFMJ-RUZDIDTESA-N

SMILES

Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1

Aliases

BDBM50542055 (preferred) (2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide (source_name) BDBM50542055 (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:BDBM50542055	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50542055	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50542055	Open	-	10.7270/Q2C53Q11; 10.1021/acsmedchemlett.0c00155 PMID: 32551019
PubChem	CID146014966	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060001/BDB060001.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060001/BDB060001.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060001/BDB060001.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060001/BDB060001.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060001/BDB060001.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50542055	IC50	6.7 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542055	IC50	19 nM	High	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542055	IC50	421 nM	Moderate	DOI: 10.7270/Q2C53Q11	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542055	IC50	<0.5 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1