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BDBM179481

E3L007806

Internal ID: BDB007806

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/BDB007806/BDB007806.sdf

Basic Properties

Compound ID

E3L007806

Internal ID

BDB007806

Molecular formula

C26H21N5O2

Molecular weight

435.487000

Exact mass

435.169525

XLogP

5.9152

TPSA

89.7200

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

33 / 6

Activity summary

Kd unknown 520.00000000 nM
5 activity record(s) imported

InChIKey

AEANZCXROGPSBY-UHFFFAOYSA-N

SMILES

COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12

Aliases

BDBM179481 (preferred) 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido(4,5-b)indol-7-yl)-3,5-dimethylisoxazole (source_name) BDBM179481 (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:BDBM179481	medium ; target=Transcription intermediary factor 1-alpha
Q09472	EP300;P300 Histone acetyltransferase p300	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM179481	medium ; target=Histone acetyltransferase p300
Q12830	BPTF;FAC1;FALZ Nucleosome-remodeling factor subunit BPTF	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM179481	medium ; target=Nucleosome-remodeling factor subunit BPTF
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM179481	medium ; target=CREB-binding protein
Q92831	KAT2B;PCAF Histone acetyltransferase KAT2B	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM179481	medium ; target=Histone acetyltransferase KAT2B

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM179481	Open	-	10.1021/acs.jmedchem.7b00193 PMID: 28463487
PubChem	CID90395752	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007806/BDB007806.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007806/BDB007806.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007806/BDB007806.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007806/BDB007806.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007806/BDB007806.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM179481	Kd	520 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b00193 PMID: 28463487	1
Histone acetyltransferase KAT2B Q92831 E3 ligase component	BindingDB:BDBM179481	Kd	>4000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00193 PMID: 28463487	1
Histone acetyltransferase p300 Q09472 E3 ligase component	BindingDB:BDBM179481	Kd	550 nM	Moderate	DOI: 10.1021/acs.jmedchem.7b00193 PMID: 28463487	1
Nucleosome-remodeling factor subunit BPTF Q12830 E3 ligase component	BindingDB:BDBM179481	Kd	>4000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00193 PMID: 28463487	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM179481	Kd	>4000 nM	Low	DOI: 10.1021/acs.jmedchem.7b00193 PMID: 28463487	1