E3Docker 2.0

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BDBM50200425

E3L048364

Internal ID: BDB048364

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB048364/BDB048364.sdf

Basic Properties

Compound ID

E3L048364

Internal ID

BDB048364

Molecular formula

C22H29N5O2

Molecular weight

395.507000

Exact mass

395.232125

XLogP

3.0811

TPSA

79.2600

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

29 / 4

Activity summary

IC50 unknown 30.00000000 nM
4 activity record(s) imported

InChIKey

ZDLOIRATYRBXGM-UHFFFAOYSA-N

SMILES

CCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1

Aliases

BDBM50200425 (preferred) 3-[[5-acetyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N-propylbenzamide (source_name) BDBM50200425 (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:BDBM50200425	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50200425	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200425	Open	-	10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem	CID134139020	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCNC(=O)c1cccc(Nc2nn(CC3CC3)c3c2CN(C(C)=O)CC3)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048364/BDB048364.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048364/BDB048364.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048364/BDB048364.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048364/BDB048364.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048364/BDB048364.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200425	IC50	1300 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200425	IC50	1300 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200425	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200425	IC50	30 nM	High	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1