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BDBM44359

E3L002403

Internal ID: BDB002403

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB002403/BDB002403.sdf

Basic Properties

Compound ID

E3L002403

Internal ID

BDB002403

Molecular formula

C22H30N4O3

Molecular weight

398.507000

Exact mass

398.231791

XLogP

2.1611

TPSA

113.3200

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

29 / 2

Activity summary

Ki unknown 3780.00000000 nM
3 activity record(s) imported

InChIKey

JZDVCAVSUXJVOM-FNHZYXHNSA-N

SMILES

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

Aliases

BDBM44359 (preferred) (2S)-2-[[(2S)-2-aminobutanoyl]amino]-3-methyl-N-[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]butanamide (source_name) BDBM44359 (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:BDBM44359	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM44359	Open	-	10.1016/j.bmcl.2013.04.096; 10.7270/Q2FN14KV PMID: 23743278
PubChem	CID44229049	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002403/BDB002403.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002403/BDB002403.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB002403/BDB002403.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002403/BDB002403.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB002403/BDB002403.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44359	IC50	7400 nM	Low	DOI: 10.7270/Q2FN14KV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44359	Ki	>39000 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM44359	Ki	3780 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1