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BDBM50574934

E3L061148

Internal ID: BDB061148

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB061148/BDB061148.sdf

Basic Properties

Compound ID

E3L061148

Internal ID

BDB061148

Molecular formula

C54H67FN14O7S2

Molecular weight

1107.353000

Exact mass

1106.474261

XLogP

5.8018

TPSA

253.8300

HBA / HBD

18 / 4

Rotatable bonds

Heavy atoms / rings

78 / 9

Activity summary

IC50 unknown 7.90000000 nM
2 activity record(s) imported

InChIKey

VXCZVPTVGMPYKY-RTBFYXABSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1

Aliases

BDBM50574934 (preferred) BDBM50574934 (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:BDBM50574934	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:BDBM50574934	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50574934	Open	-	10.1021/acs.jmedchem.1c01118 PMID: 34432979

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)C1CCN(C(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061148/BDB061148.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061148/BDB061148.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061148/BDB061148.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061148/BDB061148.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061148/BDB061148.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50574934	IC50	7.9 nM	Very high	DOI: 10.1021/acs.jmedchem.1c01118 PMID: 34432979	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50574934	IC50	40 nM	High	DOI: 10.1021/acs.jmedchem.1c01118 PMID: 34432979	1