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BDBM44296

E3L002340

Internal ID: BDB002340

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002340/BDB002340.sdf

Basic Properties

Compound ID

E3L002340

Internal ID

BDB002340

Molecular formula

C27H35N5O4

Molecular weight

493.608000

Exact mass

493.268905

XLogP

1.2414

TPSA

133.6300

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

Ki unknown 650.00000000 nM
4 activity record(s) imported

InChIKey

AFJAUVAOYWNIAX-NYVOZVTQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM44296 (preferred) (2S)-1-[(2S)-5-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxopentanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid (source_name) BDBM44296 (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:BDBM44296	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44296	Open	-	10.1016/j.bmcl.2011.05.049; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 21680182
PubChem	CID44182164	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](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002340/BDB002340.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002340/BDB002340.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002340/BDB002340.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002340/BDB002340.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002340/BDB002340.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44296	IC50	4800 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44296	IC50	1800 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44296	Ki	2330 nM	Low	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44296	Ki	650 nM	Moderate	DOI: 10.1016/j.bmcl.2011.05.049 PMID: 21680182	1