E3Docker 2.0

BDBM50465629

E3L057283

Internal ID: BDB057283

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB057283/BDB057283.sdf

Basic Properties

Compound ID

E3L057283

Internal ID

BDB057283

Molecular formula

C29H31ClF3N5O2

Molecular weight

574.047000

Exact mass

573.211838

XLogP

4.7385

TPSA

87.2200

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

IC50 unknown 176.00000000 nM
4 activity record(s) imported

InChIKey

SZOGURXUQQJNKI-ZNCVFPSASA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1

Aliases

BDBM50465629 (preferred) BDBM50465629 (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:BDBM50465629	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:BDBM50465629	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:BDBM50465629	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50465629	Open	-	10.1021/acs.jmedchem.8b00810 PMID: 29940121

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(C(F)(F)F)c(Cl)c1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057283/BDB057283.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057283/BDB057283.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB057283/BDB057283.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057283/BDB057283.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB057283/BDB057283.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50465629	IC50	353 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50465629	IC50	>9000 nM	Low	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465629	IC50	176 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50465629	Kd	753 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1