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BDBM50092310

E3L045564

Internal ID: BDB045564

Activity data available Local docking-ready structure

Dock with O15164 Dock with Q03164 Dock with Q92793

Structure

/e3_file/ligand_db/generated/BDB045564/BDB045564.sdf

Basic Properties

Compound ID

E3L045564

Internal ID

BDB045564

Molecular formula

C24H23N5O2

Molecular weight

413.481000

Exact mass

413.185175

XLogP

5.5725

TPSA

92.6200

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

31 / 6

Activity summary

Kd unknown 670.00000000 nM
3 activity record(s) imported

InChIKey

WHDUHJYPRJXLGF-UHFFFAOYSA-N

SMILES

COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12

Aliases

BDBM50092310 (preferred) 1-(3-Cyclopropyl-5-Methyl-1h-Pyrazol-4-Yl)-7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-8-Methoxy-5h-Pyrido[4,3-B]indole (source_name) BDBM50092310 (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:BDBM50092310	medium ; target=Transcription intermediary factor 1-alpha
Q03164	KMT2A;ALL1;CXXC7;HRX;HTRX;MLL;MLL1;TRX1 Histone-lysine N-methyltransferase 2A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50092310	medium ; target=Histone-lysine N-methyltransferase 2A
Q92793	CREBBP;CBP CREB-binding protein	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50092310	medium ; target=CREB-binding protein

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50092310	Open	-	10.1021/acs.jmedchem.5b00613 PMID: 26080064
PubChem	CID77846025	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045564/BDB045564.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045564/BDB045564.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045564/BDB045564.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045564/BDB045564.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045564/BDB045564.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
CREB-binding protein Q92793 E3 ligase component	BindingDB:BDBM50092310	Kd	670 nM	Moderate	DOI: 10.1021/acs.jmedchem.5b00613 PMID: 26080064	1
Histone-lysine N-methyltransferase 2A Q03164 E3 ligase component	BindingDB:BDBM50092310	Kd	9500 nM	Low	DOI: 10.1021/acs.jmedchem.5b00613 PMID: 26080064	1
Transcription intermediary factor 1-alpha O15164 E3 ligase component	BindingDB:BDBM50092310	Kd	10000 nM	Low	DOI: 10.1021/acs.jmedchem.5b00613 PMID: 26080064	1