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BDBM50208911

E3L048567

Internal ID: BDB048567

Activity data available Local docking-ready structure

Dock with P51617 Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB048567/BDB048567.sdf

Basic Properties

Compound ID

E3L048567

Internal ID

BDB048567

Molecular formula

C23H22N4O2

Molecular weight

386.455000

Exact mass

386.174276

XLogP

4.2375

TPSA

78.3500

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

29 / 5

Activity summary

IC50 unknown 793.00000000 nM
2 activity record(s) imported

InChIKey

XLFNLJYGUOLEJS-SFHVURJKSA-N

SMILES

CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21

Aliases

BDBM50208911 (preferred) 2-anilino-7-[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (source_name) BDBM50208911 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51617	IRAK1;IRAK Interleukin-1 receptor-associated kinase 1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50208911	medium ; target=Interleukin-1 receptor-associated kinase 1
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50208911	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50208911	Open	-	10.1016/j.bmcl.2016.08.068 PMID: 27816515
PubChem	CID69036886	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3ccccc3)ncc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048567/BDB048567.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048567/BDB048567.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048567/BDB048567.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048567/BDB048567.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048567/BDB048567.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM50208911	IC50	793 nM	Moderate	DOI: 10.1016/j.bmcl.2016.08.068 PMID: 27816515	1
Interleukin-1 receptor-associated kinase 1 P51617 E3 ligase component	BindingDB:BDBM50208911	IC50	10000 nM	Low	DOI: 10.1016/j.bmcl.2016.08.068 PMID: 27816515	1