E3Docker 2.0

BDBM50279271

E3L050845

Internal ID: BDB050845

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB050845/BDB050845.sdf

Basic Properties

Compound ID

E3L050845

Internal ID

BDB050845

Molecular formula

C54H65ClF2N10O9S

Molecular weight

1103.691000

Exact mass

1102.431329

XLogP

7.3128

TPSA

222.5400

HBA / HBD

15 / 4

Rotatable bonds

Heavy atoms / rings

77 / 8

Activity summary

IC50 > 1000.00000000 nM
3 activity record(s) imported

InChIKey

FYLZMKXSUQIMJR-GONJBJSBSA-N

SMILES

CN[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1

Aliases

BDBM50279271 (preferred) BDBM50279271 (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:BDBM50279271	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:BDBM50279271	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:BDBM50279271	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50279271	Open	-	10.1021/acsmedchemlett.7b00247 PMID: 29057048

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)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050845/BDB050845.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050845/BDB050845.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050845/BDB050845.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050845/BDB050845.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050845/BDB050845.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50279271	IC50	>1000 nM	Moderate	DOI: 10.1021/acsmedchemlett.7b00247 PMID: 29057048	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50279271	IC50	>1000 nM	Moderate	DOI: 10.1021/acsmedchemlett.7b00247 PMID: 29057048	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50279271	IC50	>1000 nM	Moderate	DOI: 10.1021/acsmedchemlett.7b00247 PMID: 29057048	1