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BDBM50465646

E3L057300

Internal ID: BDB057300

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB057300/BDB057300.sdf

Basic Properties

Compound ID

E3L057300

Internal ID

BDB057300

Molecular formula

C27H32FN5O5

Molecular weight

525.581000

Exact mass

525.238747

XLogP

2.1638

TPSA

133.6800

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 24.00000000 nM
4 activity record(s) imported

InChIKey

HZUXFPDGVMNOOO-ZFIFVKQDSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21

Aliases

BDBM50465646 (preferred) (2S)-N-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]pyrrolidine-2-carboxamide (source_name) BDBM50465646 (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:BDBM50465646	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:BDBM50465646	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:BDBM50465646	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465646	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121
PubChem	CID145979112	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([N+](=O)[O-])cc1)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/BDB057300/BDB057300.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057300/BDB057300.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057300/BDB057300.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057300/BDB057300.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057300/BDB057300.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465646	IC50	24 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50465646	IC50	54 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465646	IC50	87 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465646	Kd	81 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1