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BDBM530319

E3L022915

Internal ID: BDB022915

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB022915/BDB022915.sdf

Basic Properties

Compound ID

E3L022915

Internal ID

BDB022915

Molecular formula

C27H35N7O

Molecular weight

473.625000

Exact mass

473.290309

XLogP

4.0063

TPSA

79.1800

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

35 / 5

Activity summary

IC50 > 200.00000000 nM
4 activity record(s) imported

InChIKey

PIEQRGANCWMOJQ-VEXUSMLFSA-N

SMILES

CC(C)n1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)cn1

Aliases

BDBM530319 (preferred) [(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]-[(6R)-6-methyl-2-[(1-propan-2-ylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (source_name) BDBM530319 (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:BDBM530319	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM530319	Open	-	10.7270/Q2MC936B
PubChem	CID163200255	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)n1cc(Nc2ncc3c(n2)CN(C(=O)[C@H]2CCN(C)C[C@@H]2c2ccccc2)[C@H](C)C3)cn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022915/BDB022915.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022915/BDB022915.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022915/BDB022915.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022915/BDB022915.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022915/BDB022915.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530319	IC50	794 nM	Moderate	DOI: 10.7270/Q2MC936B	2 source records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530319	IC50	>200 nM	Uncertain	DOI: 10.7270/Q2MC936B	2 source records