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BDBM50465630

E3L057284

Internal ID: BDB057284

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057284/BDB057284.sdf

Basic Properties

Compound ID

E3L057284

Internal ID

BDB057284

Molecular formula

C22H32FN5O3

Molecular weight

433.528000

Exact mass

433.248918

XLogP

0.3617

TPSA

116.5600

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

31 / 3

Activity summary

IC50 unknown 17.00000000 nM
4 activity record(s) imported

InChIKey

NWJPNEPAUOWBDK-NUDXDXSLSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2c(F)cccc21

Aliases

BDBM50465630 (preferred) (2R)-1-[(2S)-4-amino-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide (source_name) BDBM50465630 (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:BDBM50465630	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:BDBM50465630	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:BDBM50465630	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465630	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem	CID145985393	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)N1CCC[C@@H]1C(=O)N[C@@H]1CCc2c(F)cccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057284/BDB057284.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057284/BDB057284.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057284/BDB057284.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057284/BDB057284.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057284/BDB057284.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465630	IC50	17 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50465630	IC50	57 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465630	IC50	77 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465630	Kd	110 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1