E3Docker 2.0

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BDBM50501944

E3L058068

Internal ID: BDB058068

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB058068/BDB058068.sdf

Basic Properties

Compound ID

E3L058068

Internal ID

BDB058068

Molecular formula

C30H39FN6O7S

Molecular weight

646.742000

Exact mass

646.258497

XLogP

0.1513

TPSA

196.8700

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 12.00000000 nM
14 activity record(s) imported

InChIKey

AMRVVLGYSQKIMV-KMAVCZJNSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CCCNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50501944 (preferred) BDBM50501944 (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:BDBM50501944	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50501944	Open	-	10.1021/acs.jmedchem.9b00561 PMID: 31095386

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](CCCNC(=O)c1ccc(S(=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/BDB058068/BDB058068.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058068/BDB058068.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058068/BDB058068.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058068/BDB058068.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058068/BDB058068.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	140 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	12 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	15 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	276 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	250 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	130 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	89 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	100 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	240 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	220 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	85 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	63 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501944	IC50	108 nM	Moderate	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1