E3Docker 2.0

BDBM139101

E3L006046

Internal ID: BDB006046

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB006046/BDB006046.sdf

Basic Properties

Compound ID

E3L006046

Internal ID

BDB006046

Molecular formula

C52H78N12O8

Molecular weight

999.272000

Exact mass

998.606557

XLogP

0.9998

TPSA

245.7600

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

72 / 6

Activity summary

IC50 < 1000.00000000 nM
3 activity record(s) imported

InChIKey

VNBXYFKLTWEKEB-QPMVJWOKSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NCCc4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NCCc3ccccc3)N2C1=O

Aliases

BDBM139101 (preferred) BDBM139101 (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:BDBM139101	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:BDBM139101	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:BDBM139101	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM139101	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(C(=O)NCCCCCCNC(=O)N2CC[C@H]3CC[C@@H](C(=O)NCCc4ccccc4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CCC(C(=O)NCCc3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006046/BDB006046.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006046/BDB006046.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB006046/BDB006046.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006046/BDB006046.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB006046/BDB006046.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM139101	IC50	<1000 nM	Uncertain	DOI: 10.7270/Q2C24V4C	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM139101	IC50	<5000 nM	Uncertain	DOI: 10.7270/Q2C24V4C	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM139101	IC50	<1000 nM	Uncertain	DOI: 10.7270/Q2C24V4C	1