E3Docker 2.0

< Back to small molecule database

BDBM139064

E3L006009

Internal ID: BDB006009

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB006009/BDB006009.sdf

Basic Properties

Compound ID

E3L006009

Internal ID

BDB006009

Molecular formula

C62H84N10O10S2

Molecular weight

1193.548000

Exact mass

1192.581331

XLogP

4.1142

TPSA

255.8400

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

84 / 8

Activity summary

IC50 < 10.00000000 nM
3 activity record(s) imported

InChIKey

SUUFHAIKNRCHDE-IICSQRIHSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(S(=O)(=O)CCCCCCCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM139064 (preferred) BDBM139064 (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:BDBM139064	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:BDBM139064	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:BDBM139064	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM139064	Open	-	10.7270/Q2C24V4C

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]1CN(S(=O)(=O)CCCCCCCCS(=O)(=O)N2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006009/BDB006009.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006009/BDB006009.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006009/BDB006009.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006009/BDB006009.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006009/BDB006009.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM139064	IC50	<100 nM	High	DOI: 10.7270/Q2C24V4C	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM139064	IC50	<100 nM	High	DOI: 10.7270/Q2C24V4C	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM139064	IC50	<10 nM	Very high	DOI: 10.7270/Q2C24V4C	1