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BDBM50542046

E3L059992

Internal ID: BDB059992

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB059992/BDB059992.sdf

Basic Properties

Compound ID

E3L059992

Internal ID

BDB059992

Molecular formula

C29H25N5O

Molecular weight

459.553000

Exact mass

459.205910

XLogP

5.1964

TPSA

86.5000

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 unknown 2.50000000 nM
4 activity record(s) imported

InChIKey

ZEMJUJNMCGYHGO-MUUNZHRXSA-N

SMILES

Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1

Aliases

BDBM50542046 (preferred) 4-[2-[[(1R)-2-[6-(1-methylpyrazol-4-yl)-1H-indol-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (source_name) BDBM50542046 (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:BDBM50542046	medium ; target=Histone acetyltransferase p300
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50542046	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50542046	Open	-	10.1021/acsmedchemlett.0c00155; 10.7270/Q22F7RPF PMID: 32551019
PubChem	CID156011000	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059992/BDB059992.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059992/BDB059992.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059992/BDB059992.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059992/BDB059992.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059992/BDB059992.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50542046	IC50	3.2 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542046	IC50	40 nM	High	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542046	IC50	41 nM	High	DOI: 10.7270/Q22F7RPF	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50542046	IC50	2.5 nM	Very high	DOI: 10.1021/acsmedchemlett.0c00155 PMID: 32551019	1