E3Docker 2.0

Me-Ala-Phe(SO3H)(SO3H)-Pro-Phe-NH2

E3L057277

Internal ID: BDB057277

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057277/BDB057277.sdf

Basic Properties

Compound ID

E3L057277

Internal ID

BDB057277

Molecular formula

C27H35N5O7S

Molecular weight

573.672000

Exact mass

573.225719

XLogP

-0.2277

TPSA

188.0000

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

40 / 3

Activity summary

IC50 unknown 38.00000000 nM
6 activity record(s) imported

InChIKey

LONHQWHCOSJIFB-ZMVGRULKSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50465623 (preferred) Me-Ala-Phe(SO3H)(SO3H)-Pro-Phe-NH2 (source_name) BDBM50465623 (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:BDBM50465623	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50465623	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465623	Open	-	10.1021/acs.jmedchem.8b00810; 10.1021/acs.jmedchem.9b00561 PMID: 29940121; 31095386
PubChem	CID145980475	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](Cc1ccc(S(=O)(=O)O)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/BDB057277/BDB057277.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057277/BDB057277.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057277/BDB057277.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057277/BDB057277.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057277/BDB057277.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465623	IC50	144 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465623	IC50	47 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465623	IC50	38 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465623	IC50	39 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465623	Kd	155 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1