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BDBM44272

E3L002316

Internal ID: BDB002316

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002316/BDB002316.sdf

Basic Properties

Compound ID

E3L002316

Internal ID

BDB002316

Molecular formula

C23H31N5O3

Molecular weight

425.533000

Exact mass

425.242690

XLogP

1.9130

TPSA

103.4300

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

Ki unknown 1910.00000000 nM
4 activity record(s) imported

InChIKey

PUQVAXDZGUENDK-YSSFQJQWSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C

Aliases

BDBM44272 (preferred) (2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)-1-oxopropyl]amino]-1-oxobutyl]-N-(5-quinolinyl)-2-pyrrolidinecarboxamide (source_name) BDBM44272 (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:BDBM44272	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44272	Open	-	10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem	CID25241666	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ncccc12)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002316/BDB002316.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002316/BDB002316.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002316/BDB002316.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002316/BDB002316.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002316/BDB002316.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44272	IC50	32600 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44272	IC50	4000 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44272	Ki	12710 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44272	Ki	1910 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1