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BDBM50453949

E3L056864

Internal ID: BDB056864

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q09472 Dock with Q12830 Dock with Q92793 Dock with Q92831

Structure

/e3_file/ligand_db/generated/BDB056864/BDB056864.sdf

Basic Properties

Compound ID

E3L056864

Internal ID

BDB056864

Molecular formula

C29H30N6O3

Molecular weight

510.598000

Exact mass

510.237939

XLogP

3.7760

TPSA

102.2400

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 6

Activity summary

Kd unknown 0.12000000 nM
10 activity record(s) imported

InChIKey

MUJXZEDIWKGKQD-UHFFFAOYSA-N

SMILES

CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1

Aliases

BDBM50453949 (preferred) 5-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-N-methylpyridine-2-carboxamide (source_name) BDBM50453949 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O15164	TRIM24;RNF82;TIF1;TIF1A Transcription intermediary factor 1-alpha	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453949	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453949	medium ; target=Histone acetyltransferase p300; CREB-binding protein
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453949	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453949	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50453949	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50453949	Open	-	10.1016/j.bmcl.2017.11.025; 10.7270/Q2X63R43 PMID: 29169673
PubChem	CID132186469	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056864/BDB056864.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056864/BDB056864.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056864/BDB056864.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056864/BDB056864.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056864/BDB056864.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453949	IC50	1.2 nM	Very high	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453949	IC50	0.997 nM	Very high	DOI: 10.7270/Q2X63R43	1
CREB-binding protein Q09472 E3 ligase component	BindingDB:BDBM50453949	EC50	18 nM	High	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453949	EC50	18 nM	High	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50453949	Kd	0.23 nM	Very high	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50453949	Kd	>10000 nM	Low	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50453949	Kd	0.12 nM	Very high	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM50453949	Kd	>10000 nM	Low	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50453949	Kd	1400 nM	Low	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50453949	Kd	5400 nM	Low	DOI: 10.1016/j.bmcl.2017.11.025 PMID: 29169673	1