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BDBM530378

E3L022969

Internal ID: BDB022969

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB022969/BDB022969.sdf

Basic Properties

Compound ID

E3L022969

Internal ID

BDB022969

Molecular formula

C31H39N5O2

Molecular weight

513.686000

Exact mass

513.310375

XLogP

4.4224

TPSA

70.5900

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 5

Activity summary

IC50 unknown 6.92000000 nM
2 activity record(s) imported

InChIKey

LYPGXSPBDFHGTG-KEKPKEOLSA-N

SMILES

COCCN1CC[C@H](C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)[C@@H](c2cccc(C)c2)C1

Aliases

BDBM530378 (preferred) [(6R)-2-(benzylamino)-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-(2-methoxyethyl)-3-(3-methylphenyl)piperidin-4-yl]methanone (source_name) BDBM530378 (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:BDBM530378	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM530378	Open	-	10.7270/Q2MC936B
PubChem	CID163200309	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCN1CC[C@H](C(=O)N2Cc3nc(NCc4ccccc4)ncc3C[C@H]2C)[C@@H](c2cccc(C)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022969/BDB022969.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022969/BDB022969.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022969/BDB022969.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022969/BDB022969.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022969/BDB022969.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530378	IC50	<9.77 nM	Very high	DOI: 10.7270/Q2MC936B	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530378	IC50	6.92 nM	Very high	DOI: 10.7270/Q2MC936B	1