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BDBM50574937

E3L061149

Internal ID: BDB061149

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB061149/BDB061149.sdf

Basic Properties

Compound ID

E3L061149

Internal ID

BDB061149

Molecular formula

C50H66F2N14O7S

Molecular weight

1045.232000

Exact mass

1044.492768

XLogP

4.4216

TPSA

261.7600

HBA / HBD

16 / 6

Rotatable bonds

Heavy atoms / rings

74 / 7

Activity summary

IC50 unknown 79.00000000 nM
2 activity record(s) imported

InChIKey

CHNBEZLJAQUZEX-AAJGASCFSA-N

SMILES

CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C

Aliases

BDBM50574937 (preferred) BDBM50574937 (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:BDBM50574937	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:BDBM50574937	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50574937	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)N1C[C@@H](NC(=O)c2cnc(N3CCN(CCCOc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)cn2)C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061149/BDB061149.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061149/BDB061149.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061149/BDB061149.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061149/BDB061149.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061149/BDB061149.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50574937	IC50	79 nM	High	DOI: 10.1021/acs.jmedchem.1c01118 PMID: 34432979	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50574937	IC50	6310 nM	Low	DOI: 10.1021/acs.jmedchem.1c01118 PMID: 34432979	1