E3Docker 2.0

< Back to small molecule database

BDBM530321

E3L022916

Internal ID: BDB022916

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB022916/BDB022916.sdf

Basic Properties

Compound ID

E3L022916

Internal ID

BDB022916

Molecular formula

C28H37N7O

Molecular weight

487.652000

Exact mass

487.305959

XLogP

3.5660

TPSA

79.1800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

36 / 5

Activity summary

IC50 unknown 27.00000000 nM
2 activity record(s) imported

InChIKey

SVCQGYRATHMIEE-VEXUSMLFSA-N

SMILES

C[C@@H]1Cc2cnc(NC(C)(C)c3cnn(C)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1

Aliases

BDBM530321 (preferred) [(6R)-6-methyl-2-[2-(1-methylpyrazol-4-yl)propan-2-ylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530321 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P51948	MNAT1;CAP35;MAT1;RNF66 CDK-activating kinase assembly factor MAT1	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM530321	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM530321	Open	-	10.7270/Q2MC936B
PubChem	CID163200256	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1Cc2cnc(NC(C)(C)c3cnn(C)c3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022916/BDB022916.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022916/BDB022916.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022916/BDB022916.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022916/BDB022916.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022916/BDB022916.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530321	IC50	37 nM	High	DOI: 10.7270/Q2MC936B	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530321	IC50	27 nM	High	DOI: 10.7270/Q2MC936B	1