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BDBM50615275

E3L063227

Internal ID: BDB063227

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/BDB063227/BDB063227.sdf

Basic Properties

Compound ID

E3L063227

Internal ID

BDB063227

Molecular formula

C21H24N2O3

Molecular weight

352.434000

Exact mass

352.178693

XLogP

3.8087

TPSA

67.2500

HBA / HBD

3 / 2

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

Kd unknown 3500.00000000 nM
5 activity record(s) imported

InChIKey

GVJYOLRRZZUUOE-AATRIKPKSA-N

SMILES

C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O

Aliases

BDBM50615275 (preferred) 6-[(E)-but-2-enyl]-4-[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one (source_name) BDBM50615275 (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:BDBM50615275	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50615275	medium ; target=Histone acetyltransferase p300
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50615275	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50615275	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50615275	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50615275	Open	-	10.7270/Q2TF02MF PMID: 28606761
PubChem	CID121335254	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063227/BDB063227.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063227/BDB063227.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB063227/BDB063227.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063227/BDB063227.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB063227/BDB063227.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50615275	Kd	3500 nM	Low	DOI: 10.7270/Q2TF02MF PMID: 28606761	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM50615275	Kd	>10000 nM	Low	DOI: 10.7270/Q2TF02MF PMID: 28606761	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM50615275	Kd	4500 nM	Low	DOI: 10.7270/Q2TF02MF PMID: 28606761	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM50615275	Kd	>10000 nM	Low	DOI: 10.7270/Q2TF02MF PMID: 28606761	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50615275	Kd	>10000 nM	Low	DOI: 10.7270/Q2TF02MF PMID: 28606761	1