E3Docker 2.0

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Roscovitine

E3L065574

Internal ID: LIG000144

MGD Activity data available Local docking-ready structure

Dock with O14965 Dock with O95835 Dock with P51948 Dock with Q92630

Structure

/e3_file/ligand_db/generated/LIG000144/LIG000144.sdf

Basic Properties

Compound ID

E3L065574

Internal ID

LIG000144

Molecular formula

C19H26N6O

Molecular weight

354.458000

Exact mass

354.216809

XLogP

3.2021

TPSA

87.8900

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

26 / 3

Activity summary

IC50 unknown 1700.00000000 nM
4 activity record(s) imported

InChIKey

BTIHMVBBUGXLCJ-OAHLLOKOSA-N

SMILES

CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1

Aliases

Roscovitine (preferred) (R)-roscovitine (synonym) 2 (synonym) (R)-roscovitine (source_name) 2 (source_name) BDBM7533 (source_id) MolGlueDB:225 (source_id) MolGlueDB:225 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
O14965	AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6 Aurora kinase A	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM7533	medium ; target=Aurora kinase A
O95835	LATS1;WARTS Serine/threonine-protein kinase LATS1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM7533	medium ; target=Serine/threonine-protein kinase LATS1
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM7533	medium ; target=Cyclin-H
Q92630	DYRK2 Dual specificity tyrosine-phosphorylation-regulated kinase 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM7533	medium ; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
MolGlueDB	MGDB225	Open	-
BindingDB	BDBM7533	Open	-	10.1038/nbt1358; 10.1021/acs.jmedchem.8b01541; 10.1016/j.ejmech.2018.08.100 PMID: 18183025; 30707835; 30199702

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM7533	BDBM7533	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000144/LIG000144.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000144/LIG000144.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG000144/LIG000144.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000144/LIG000144.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG000144/LIG000144.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aurora kinase A O14965 E3 ligase component	BindingDB:BDBM7533	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM7533	IC50	2200 nM	Low	DOI: 10.1021/acs.jmedchem.8b01541 PMID: 30707835	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 Q92630 E3 ligase component	BindingDB:BDBM7533	IC50	1700 nM	Low	DOI: 10.1016/j.ejmech.2018.08.100 PMID: 30199702	1
Serine/threonine-protein kinase LATS1 O95835 E3 ligase component	BindingDB:BDBM7533	Kd	>10000 nM	Low	DOI: 10.1038/nbt1358 PMID: 18183025	1