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BDBM50501940

E3L058064

Internal ID: BDB058064

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB058064/BDB058064.sdf

Basic Properties

Compound ID

E3L058064

Internal ID

BDB058064

Molecular formula

C28H36FN5O7S

Molecular weight

605.689000

Exact mass

605.231948

XLogP

0.5088

TPSA

177.0000

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

42 / 3

Activity summary

IC50 unknown 12.00000000 nM
13 activity record(s) imported

InChIKey

OMGLGDZBHKICGG-IMNFJDCFSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50501940 (preferred) (2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1-[(2S)-4-(4-fluorosulfonyloxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine (source_name) BDBM50501940 (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:BDBM50501940	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50501940	Open	-	10.1021/acs.jmedchem.9b00561 PMID: 31095386
PubChem	CID155529198	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](CCc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058064/BDB058064.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058064/BDB058064.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058064/BDB058064.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058064/BDB058064.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058064/BDB058064.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	180 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	70 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	2000 nM	Low	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	90 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	126 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	86 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	237 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	165 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	80 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	250 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501940	IC50	98 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1