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BDBM50465622

E3L057276

Internal ID: BDB057276

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057276/BDB057276.sdf

Basic Properties

Compound ID

E3L057276

Internal ID

BDB057276

Molecular formula

C27H34N4O6S

Molecular weight

542.658000

Exact mass

542.219906

XLogP

0.8431

TPSA

144.9100

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 229.00000000 nM
4 activity record(s) imported

InChIKey

YZKNYEFPODWUGS-DPSWKAHMSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(S(=O)(=O)O)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1

Aliases

BDBM50465622 (preferred) 4-[(2S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]benzenesulfonic acid (source_name) BDBM50465622 (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:BDBM50465622	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50465622	medium ; target=Baculoviral IAP repeat-containing protein 3
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50465622	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465622	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem	CID142585309	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)NC1Cc2ccccc2C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057276/BDB057276.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057276/BDB057276.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057276/BDB057276.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057276/BDB057276.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057276/BDB057276.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465622	IC50	>1000 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50465622	IC50	>1000 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465622	IC50	229 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465622	Kd	337 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1