E3Docker 2.0

< Back to small molecule database

BDBM50343514

E3L053243

Internal ID: BDB053243

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB053243/BDB053243.sdf

Basic Properties

Compound ID

E3L053243

Internal ID

BDB053243

Molecular formula

C80H94N16O8

Molecular weight

1407.736000

Exact mass

1406.744054

XLogP

8.6208

TPSA

308.2200

HBA / HBD

12 / 8

Rotatable bonds

Heavy atoms / rings

104 / 13

Activity summary

Ki > 3000.00000000 nM
10 activity record(s) imported

InChIKey

KCRWCGKTNLNFIB-VUHFQLKMSA-N

SMILES

CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O

Aliases

BDBM50343514 (preferred) BDBM50343514 (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:BDBM50343514	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:BDBM50343514	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:BDBM50343514	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50343514	Open	-	10.1021/jm101651b PMID: 21462933

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](Cc8c[nH]c9ccccc89)NC(C)=O)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053243/BDB053243.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053243/BDB053243.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053243/BDB053243.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053243/BDB053243.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053243/BDB053243.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343514	IC50	>10000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343514	IC50	>50000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343514	Ki	>3000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343514	Ki	>9000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343514	IC50	>50000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343514	Ki	>10000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343514	IC50	>50000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343514	Ki	>10000 nM	Low	DOI: 10.1021/jm101651b PMID: 21462933	2 source records