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BDBM44289

E3L002333

Internal ID: BDB002333

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002333/BDB002333.sdf

Basic Properties

Compound ID

E3L002333

Internal ID

BDB002333

Molecular formula

C21H28N4O3

Molecular weight

384.480000

Exact mass

384.216141

XLogP

1.7710

TPSA

113.3200

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

28 / 2

Activity summary

Ki unknown 640.00000000 nM
4 activity record(s) imported

InChIKey

NUXOKPCTWFCPBI-DEYYWGMASA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12

Aliases

BDBM44289 (preferred) (2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-methyl-N-[(2S)-1-(1-naphthalenylamino)-1-oxopropan-2-yl]butanamide (source_name) BDBM44289 (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:BDBM44289	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44289	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV; 10.7270/Q29W0CWK PMID: 23743278
PubChem	CID44176347	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002333/BDB002333.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002333/BDB002333.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002333/BDB002333.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002333/BDB002333.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002333/BDB002333.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44289	IC50	1800 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44289	IC50	102700 nM	Low	DOI: 10.7270/Q29W0CWK	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44289	Ki	40150 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44289	Ki	640 nM	Moderate	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1