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BDBM530423

E3L023012

Internal ID: BDB023012

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB023012/BDB023012.sdf

Basic Properties

Compound ID

E3L023012

Internal ID

BDB023012

Molecular formula

C26H37N7O3S

Molecular weight

527.695000

Exact mass

527.267859

XLogP

2.1678

TPSA

101.9800

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

37 / 5

Activity summary

IC50 unknown 3.31000000 nM
2 activity record(s) imported

InChIKey

SNWVMKZGGAITBS-NTKDMRAZSA-N

SMILES

C[C@@H]1Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1

Aliases

BDBM530423 (preferred) [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (source_name) BDBM530423 (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:BDBM530423	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM530423	Open	-	10.7270/Q2MC936B
PubChem	CID163200352	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023012/BDB023012.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023012/BDB023012.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB023012/BDB023012.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023012/BDB023012.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB023012/BDB023012.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530423	IC50	17 nM	High	DOI: 10.7270/Q2MC936B	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530423	IC50	3.31 nM	Very high	DOI: 10.7270/Q2MC936B	1