E3Docker 2.0

L-Tryptophan, L-alanyl-L-valyl-L-prolyl-

E3L000241

Internal ID: BDB000241

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000241/BDB000241.sdf

Basic Properties

Compound ID

E3L000241

Internal ID

BDB000241

Molecular formula

C24H33N5O5

Molecular weight

471.558000

Exact mass

471.248169

XLogP

0.7588

TPSA

157.6200

HBA / HBD

5 / 5

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

Ki unknown 30.00000000 nM
5 activity record(s) imported

InChIKey

OFKRVBJQENVJEB-DSYPUSFNSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Aliases

BDBM17344 (preferred) L-Tryptophan, L-alanyl-L-valyl-L-prolyl- (source_name) BDBM17344 (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:BDBM17344	medium ; target=Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP; E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM17344	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:BDBM17344	medium ; target=Baculoviral IAP repeat-containing protein 2
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM17344	medium ; target=Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17344	Open	-	10.1021/cb600276q PMID: 17168540
PubChem	CID9549245	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000241/BDB000241.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000241/BDB000241.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000241/BDB000241.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000241/BDB000241.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000241/BDB000241.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM17344	Ki	30 nM	High	DOI: 10.1021/cb600276q PMID: 17168540	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM17344	Ki	70 nM	High	DOI: 10.1021/cb600276q PMID: 17168540	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP Q96CA5 E3 ligase component	BindingDB:BDBM17344	Ki	40 nM	High	DOI: 10.1021/cb600276q PMID: 17168540	1
Baculoviral IAP repeat-containing protein 7 E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17344	Ki	40 nM	High	DOI: 10.1021/cb600276q PMID: 17168540	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM17344	Ki	50 nM	High	DOI: 10.1021/cb600276q PMID: 17168540	1