E3Docker 2.0

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BDBM50200375

E3L048316

Internal ID: BDB048316

Activity data available Local docking-ready structure

Dock with Q09472 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB048316/BDB048316.sdf

Basic Properties

Compound ID

E3L048316

Internal ID

BDB048316

Molecular formula

C24H26N4O

Molecular weight

386.499000

Exact mass

386.210661

XLogP

4.6083

TPSA

50.1600

HBA / HBD

3 / 1

Rotatable bonds

Heavy atoms / rings

29 / 5

Activity summary

IC50 unknown 10.00000000 nM
4 activity record(s) imported

InChIKey

RYCIBPVLRWPLSI-UHFFFAOYSA-N

SMILES

CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccc4)c3)nn2CC2CC2)C1

Aliases

BDBM50200375 (preferred) 1-[1-(cyclopropylmethyl)-3-(3-phenylanilino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (source_name) BDBM50200375 (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:BDBM50200375	medium ; target=CREB-binding protein
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50200375	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200375	Open	-	10.1021/acs.jmedchem.6b01022 PMID: 27682507
PubChem	CID134135696	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N1CCc2c(c(Nc3cccc(-c4ccccc4)c3)nn2CC2CC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048316/BDB048316.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048316/BDB048316.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048316/BDB048316.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048316/BDB048316.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048316/BDB048316.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200375	IC50	2500 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200375	IC50	10 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50200375	IC50	10 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50200375	IC50	2500 nM	Low	DOI: 10.1021/acs.jmedchem.6b01022 PMID: 27682507	1