E3Docker 2.0

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LCL161

E3L066947

Internal ID: LIG001517

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/LIG001517/LIG001517.sdf

Basic Properties

Compound ID

E3L066947

Internal ID

LIG001517

Molecular formula

C26H33FN4O3S

Molecular weight

500.640000

Exact mass

500.225740

XLogP

3.8497

TPSA

91.4000

HBA / HBD

6 / 2

Rotatable bonds

Heavy atoms / rings

35 / 4

Activity summary

IC50 unknown 0.40000000 nM
40 activity record(s) imported

InChIKey

UFPFGVNKHCLJJO-SSKFGXFMSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1

Aliases

LCL161 (preferred) BDBM50441356 (source_id) e3_ligand:91 (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:BDBM50441356	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:BDBM50441356	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:BDBM50441356	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:91	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:BDBM50441356	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
e3_ligand	91	Open	-
BindingDB	BDBM50441356	Open	-	10.1021/jm400731m; 10.1021/jm400732v; 10.1021/acs.jmedchem.8b00900; 10.1021/acs.jmedchem.9b00561; 10.1021/acs.jmedchem.9b01108; 10.7270/Q2988C0R; 10.1021/acs.jmedchem.3c00467; 10.1021/acs.jmedchem.8b01668; 10.1021/acs.jmedchem.6b01877 PMID: 24083782; 24093940; 30091600; 31095386; 31550155; 34705456; 37262387; 30676015; 28492317

Deduplication Evidence

Related source	Related name	Relationship	Decision	Tanimoto	Note
BindingDB:BDBM50441356	BDBM50441356	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]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1	keep_base
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001517/LIG001517.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001517/LIG001517.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/LIG001517/LIG001517.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001517/LIG001517.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/LIG001517/LIG001517.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	19 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	16 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	0.4 nM	Very high	DOI: 10.1021/acs.jmedchem.8b00900 PMID: 30091600	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	22 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	17 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	IC50	21 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	EC50	0.4 nM	Very high	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50441356	Kd	10 nM	Very high	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	IC50	19 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	IC50	13 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	IC50	11 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	IC50	17 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	IC50	19 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50441356	Kd	13 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50441356	IC50	15 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50441356	IC50	9 nM	Very high	DOI: 10.7270/Q2988C0R PMID: 34705456	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	40 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	53 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	48 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	40 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	41 nM	High	DOI: 10.1021/acs.jmedchem.3c00467 PMID: 37262387	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	50 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	35 nM	High	DOI: 10.1021/acs.jmedchem.8b00900 PMID: 30091600	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	1040 nM	Low	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	30 nM	High	DOI: 10.1021/jm400732v PMID: 24093940	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	37 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	49 nM	High	DOI: 10.7270/Q2988C0R PMID: 34705456	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	1050 nM	Low	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	IC50	30 nM	High	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	EC50	283 nM	Moderate	DOI: 10.1021/jm400731m PMID: 24083782	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	EC50	35 nM	High	DOI: 10.1021/acs.jmedchem.6b01877 PMID: 28492317	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50441356	Kd	53 nM	High	DOI: 10.1021/acs.jmedchem.8b01668 PMID: 30676015	1