E3Docker 2.0

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SM-164

E3L053251

Internal ID: BDB053251

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB053251/BDB053251.sdf

Basic Properties

Compound ID

E3L053251

Internal ID

BDB053251

Molecular formula

C62H84N14O6

Molecular weight

1121.446000

Exact mass

1120.669826

XLogP

5.3792

TPSA

242.5000

HBA / HBD

12 / 6

Rotatable bonds

Heavy atoms / rings

82 / 9

Activity summary

Ki unknown 0.50000000 nM
20 activity record(s) imported

InChIKey

LGYDZXNSSLRFJS-IOQQVAQYSA-N

SMILES

CN[C@@H](C)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](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O

Aliases

BDBM50343522 (preferred) SM-164 (source_name) BDBM50343522 (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:BDBM50343522	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:BDBM50343522	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:BDBM50343522	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50343522	Open	-	10.1021/jm101651b; 10.1021/jm201072x; 10.1016/j.bmc.2012.09.041 PMID: 21462933; 22148838; 23062821
PubChem	CID17756618	Open	-

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]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](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053251/BDB053251.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053251/BDB053251.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB053251/BDB053251.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053251/BDB053251.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB053251/BDB053251.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343522	IC50	5.7 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343522	IC50	4.6 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343522	IC50	4.6 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343522	Ki	1.5 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50343522	Ki	0.5 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343522	IC50	8.5 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343522	IC50	8.5 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343522	Ki	2 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50343522	Ki	2 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	IC50	7.5 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	IC50	153 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	IC50	41 nM	High	DOI: 10.1016/j.bmc.2012.09.041 PMID: 23062821	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	IC50	7.5 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	IC50	153 nM	Moderate	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	EC50	15 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	EC50	500 nM	Moderate	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	Ki	45 nM	High	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	Ki	2 nM	Very high	DOI: 10.1021/jm201072x PMID: 22148838	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	Ki	45 nM	High	DOI: 10.1021/jm101651b PMID: 21462933	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50343522	Ki	2 nM	Very high	DOI: 10.1021/jm101651b PMID: 21462933	1