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BDBM44338

E3L002382

Internal ID: BDB002382

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002382/BDB002382.sdf

Basic Properties

Compound ID

E3L002382

Internal ID

BDB002382

Molecular formula

C24H33N5O3

Molecular weight

439.560000

Exact mass

439.258340

XLogP

2.2214

TPSA

103.4300

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

Ki unknown 4750.00000000 nM
4 activity record(s) imported

InChIKey

WBBFOBIZJXHHPQ-VDGAXYAQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccc(C)nc12)C(C)C

Aliases

BDBM44338 (preferred) methanoic acid;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2-methylquinolin-8-yl)pyrrolidine-2-carboxamide (source_name) BDBM44338 (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:BDBM44338	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44338	Open	-	10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem	CID44182270	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)Nc1cccc2ccc(C)nc12)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002382/BDB002382.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002382/BDB002382.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002382/BDB002382.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002382/BDB002382.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002382/BDB002382.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44338	IC50	15700 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44338	IC50	9100 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44338	Ki	6100 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44338	Ki	4750 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1