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BDBM530299

E3L022897

Internal ID: BDB022897

Activity data available Local docking-ready structure

Dock with P51948

Structure

/e3_file/ligand_db/generated/BDB022897/BDB022897.sdf

Basic Properties

Compound ID

E3L022897

Internal ID

BDB022897

Molecular formula

C27H36N6O

Molecular weight

460.626000

Exact mass

460.295060

XLogP

2.9725

TPSA

64.6000

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

34 / 5

Activity summary

IC50 unknown 3.55000000 nM
2 activity record(s) imported

InChIKey

OTKSTNNKSYASFT-OQVRYUHUSA-N

SMILES

C[C@@H]1Cc2cnc(NCC3C=CN(C)C3)nc2CN1C(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1

Aliases

BDBM530299 (preferred) [(6R)-6-methyl-2-[(1-methyl-2,3-dihydropyrrol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone (source_name) BDBM530299 (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:BDBM530299	medium ; target=Cyclin-H

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM530299	Open	-	10.7270/Q2MC936B
PubChem	CID163200238	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H]1Cc2cnc(NCC3C=CN(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/BDB022897/BDB022897.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022897/BDB022897.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB022897/BDB022897.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022897/BDB022897.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB022897/BDB022897.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530299	IC50	3.55 nM	Very high	DOI: 10.7270/Q2MC936B	1
Cyclin-H P51948 E3 ligase component	BindingDB:BDBM530299	IC50	<9.77 nM	Very high	DOI: 10.7270/Q2MC936B	1