E3Docker 2.0

L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide

E3L000198

Internal ID: BDB000198

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB000198/BDB000198.sdf

Basic Properties

Compound ID

E3L000198

Internal ID

BDB000198

Molecular formula

C19H35N5O4

Molecular weight

397.520000

Exact mass

397.268905

XLogP

-0.5184

TPSA

147.6200

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

28 / 1

Activity summary

Ki unknown 188.00000000 nM
8 activity record(s) imported

InChIKey

JHPFUTHPFNABKY-YTFOTSKYSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O

Aliases

BDBM13200 (preferred) L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide (source_name) BDBM13200 (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:BDBM13200	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:BDBM13200	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:BDBM13200	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM13200	Open	-	10.1021/jm0499108; 10.1021/jm8006849; 10.1021/jm101505d PMID: 15293984; 18954041; 21443232
PubChem	CID23646361	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000198/BDB000198.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000198/BDB000198.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000198/BDB000198.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000198/BDB000198.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000198/BDB000198.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM13200	IC50	999 nM	Moderate	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM13200	Ki	188 nM	Moderate	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM13200	IC50	1189 nM	Low	DOI: 10.1021/jm101505d PMID: 21443232	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM13200	Ki	328 nM	Moderate	DOI: 10.1021/jm101505d PMID: 21443232	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13200	IC50	11584 nM	Low	DOI: 10.1021/jm101505d PMID: 21443232	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13200	Ki	580 nM	Moderate	DOI: 10.1021/jm8006849 PMID: 18954041	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13200	Ki	3535 nM	Low	DOI: 10.1021/jm101505d PMID: 21443232	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM13200	Ki	580 nM	Moderate	DOI: 10.1021/jm0499108 PMID: 15293984	1