E3Docker 2.0

< Back to small molecule database

BDBM50432758

E3L055904

Internal ID: BDB055904

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB055904/BDB055904.sdf

Basic Properties

Compound ID

E3L055904

Internal ID

BDB055904

Molecular formula

C62H80N12O8

Molecular weight

1121.398000

Exact mass

1120.622208

XLogP

3.8444

TPSA

245.7600

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

82 / 9

Activity summary

Ki unknown 1.70000000 nM
6 activity record(s) imported

InChIKey

ZODHCOWVJNCOFB-JOAOFPHVSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)N[C@H]2CC[C@H](NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O

Aliases

BDBM50432758 (preferred) BDBM50432758 (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:BDBM50432758	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:BDBM50432758	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:BDBM50432758	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50432758	Open	-	10.1021/jm400216d PMID: 23651223

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)N[C@H]2CC[C@H](NC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)CC2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055904/BDB055904.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055904/BDB055904.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055904/BDB055904.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055904/BDB055904.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055904/BDB055904.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50432758	IC50	31 nM	High	DOI: 10.1021/jm400216d PMID: 23651223	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50432758	Ki	5.4 nM	Very high	DOI: 10.1021/jm400216d PMID: 23651223	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50432758	IC50	40 nM	High	DOI: 10.1021/jm400216d PMID: 23651223	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50432758	Ki	10 nM	Very high	DOI: 10.1021/jm400216d PMID: 23651223	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50432758	IC50	9.5 nM	Very high	DOI: 10.1021/jm400216d PMID: 23651223	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50432758	Ki	1.7 nM	Very high	DOI: 10.1021/jm400216d PMID: 23651223	1