E3Docker 2.0

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GDC-0152

E3L067216

Internal ID: LIG001786

E3-ligand related Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/LIG001786/LIG001786.sdf

Basic Properties

Compound ID

E3L067216

Internal ID

LIG001786

Molecular formula

C25H34N6O3S

Molecular weight

498.653000

Exact mass

498.241310

XLogP

2.8076

TPSA

116.3200

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 10.00000000 nM
19 activity record(s) imported

InChIKey

WZRFLSDVFPIXOV-LRQRDZAKSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1

Aliases

GDC-0152 (preferred) BDBM50388975 (source_id) e3_ligand:56 (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:BDBM50388975	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:BDBM50388975	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:BDBM50388975	medium ; target=Baculoviral IAP repeat-containing protein 2
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	direct_binder	e3_ligand	Yes	Yes	medium	e3_ligand:56	high cIAP1
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50388975	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	56	Open	-
BindingDB	BDBM50388975	Open	-	10.1021/jm300060k; 10.1016/j.bmcl.2013.04.096; 10.1021/acs.jmedchem.8b00810; 10.1021/acs.jmedchem.9b00561; 10.1021/acs.jmedchem.8b01668 PMID: 22413863; 23743278; 29940121; 31095386; 30676015

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50388975	BDBM50388975	exact_full_inchikey	no_new_bindingdb_compound_link_evidence_to_base	1.000000 chiral 1.000000	Exact structure already exists in E3/MolGlue base library

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](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001786/LIG001786.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001786/LIG001786.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001786/LIG001786.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001786/LIG001786.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001786/LIG001786.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50388975	IC50	10 nM	Very high	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50388975	Kd	17 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50388975	Ki	14500 nM	Low	DOI: 10.1021/jm300060k PMID: 22413863	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50388975	Ki	17 nM	High	DOI: 10.1021/jm300060k PMID: 22413863	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50388975	IC50	13 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50388975	Kd	43 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50388975	Ki	43 nM	High	DOI: 10.1021/jm300060k PMID: 22413863	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50388975	Ki	9600 nM	Low	DOI: 10.1021/jm300060k PMID: 22413863	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50388975	Kd	14 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	IC50	53 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Kd	88 nM	High	DOI: 10.1021/acs.jmedchem.8b00810 PMID: 29940121	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Kd	28 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Kd	112 nM	Moderate	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Ki	28 nM	High	DOI: 10.1021/jm300060k PMID: 22413863	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Ki	260 nM	Moderate	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Ki	29800 nM	Low	DOI: 10.1016/j.bmcl.2013.04.096 PMID: 23743278	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50388975	Ki	112 nM	Moderate	DOI: 10.1021/jm300060k PMID: 22413863	1