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BDBM50465621

E3L057275

Internal ID: BDB057275

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057275/BDB057275.sdf

Basic Properties

Compound ID

E3L057275

Internal ID

BDB057275

Molecular formula

C19H28N6O2

Molecular weight

372.473000

Exact mass

372.227374

XLogP

0.6679

TPSA

116.1400

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

27 / 3

Activity summary

IC50 > 10000.00000000 nM
4 activity record(s) imported

InChIKey

OGPPCKXNYBRMMQ-MUWBKCKESA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1

Aliases

BDBM50465621 (preferred) (2S)-N-[(2S)-4-amino-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (source_name) BDBM50465621 (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:BDBM50465621	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:BDBM50465621	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:BDBM50465621	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465621	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem	CID142585361	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](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057275/BDB057275.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057275/BDB057275.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057275/BDB057275.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057275/BDB057275.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057275/BDB057275.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465621	IC50	>16000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50465621	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465621	IC50	>10000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465621	Kd	17000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1