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BDBM184604

E3L007849

Internal ID: BDB007849

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB007849/BDB007849.sdf

Basic Properties

Compound ID

E3L007849

Internal ID

BDB007849

Molecular formula

C23H30ClN5O2

Molecular weight

443.979000

Exact mass

443.208803

XLogP

4.7897

TPSA

77.5700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 505.00000000 nM
2 activity record(s) imported

InChIKey

IWQCYLBUROOEFW-LYKKTTPLSA-N

SMILES

CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)C)C(=O)N2c1ccc(Cl)cc1

Aliases

BDBM184604 (preferred) (2S)-N-[1-(4-chlorophenyl)-3-(4-methylpentan-2-yl)-2-oxo-4H-pyrido[3,2-d]pyrimidin-6-yl]-2-(methylamino)propanamide (source_name) BDBM184604 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P98170	XIAP;API3;BIRC4;IAP3 E3 ubiquitin-protein ligase XIAP	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM184604	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM184604	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM184604	Open	-	10.7270/Q2TH8KGK
PubChem	CID70980666	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)Nc1ccc2c(n1)CN(C(C)CC(C)C)C(=O)N2c1ccc(Cl)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007849/BDB007849.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007849/BDB007849.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB007849/BDB007849.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007849/BDB007849.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB007849/BDB007849.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM184604	IC50	505 nM	Moderate	DOI: 10.7270/Q2TH8KGK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM184604	IC50	505 nM	Moderate	DOI: 10.7270/Q2TH8KGK	1