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BDBM50501946

E3L058070

Internal ID: BDB058070

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB058070/BDB058070.sdf

Basic Properties

Compound ID

E3L058070

Internal ID

BDB058070

Molecular formula

C27H32F2N4O6S

Molecular weight

578.638000

Exact mass

578.201062

XLogP

1.8487

TPSA

133.9100

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

IC50 unknown 20.00000000 nM
14 activity record(s) imported

InChIKey

VYJTVHQPRHYCQH-ZFIFVKQDSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21

Aliases

BDBM50501946 (preferred) (2S)-2-[[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-[(2S)-3-(4-fluorosulfonyloxyphenyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine (source_name) BDBM50501946 (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:BDBM50501946	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:BDBM50501946	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:BDBM50501946	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50501946	Open	-	10.1021/acs.jmedchem.9b00561; 10.1021/acs.jmedchem.9b01108 PMID: 31095386; 31550155
PubChem	CID155512591	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](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058070/BDB058070.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058070/BDB058070.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB058070/BDB058070.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058070/BDB058070.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB058070/BDB058070.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50501946	IC50	24 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50501946	IC50	20 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50501946	IC50	47 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50501946	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:BDBM50501946	IC50	63 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501946	IC50	63 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501946	IC50	28 nM	High	DOI: 10.1021/acs.jmedchem.9b01108 PMID: 31550155	2 source records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50501946	IC50	28 nM	High	DOI: 10.1021/acs.jmedchem.9b00561 PMID: 31095386	1