E3Docker 2.0

US10508103, Embodiment 42

E3L017776

Internal ID: BDB017776

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB017776/BDB017776.sdf

Basic Properties

Compound ID

E3L017776

Internal ID

BDB017776

Molecular formula

C43H58F3N9O4

Molecular weight

821.990000

Exact mass

821.456386

XLogP

4.5768

TPSA

156.4900

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

59 / 6

Activity summary

IC50 < 10.00000000 nM
3 activity record(s) imported

InChIKey

SFVHBQPXPLYFBG-QZFUWKRESA-N

SMILES

CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)nc2cc(F)ccc21

Aliases

BDBM422084 (preferred) US10508103, Embodiment 42 (source_name) BDBM422084 (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:BDBM422084	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:BDBM422084	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:BDBM422084	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM422084	Open	-	10.7270/Q25141MH
PubChem	CID132078009	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)nc2cc(F)ccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017776/BDB017776.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017776/BDB017776.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017776/BDB017776.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017776/BDB017776.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017776/BDB017776.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM422084	IC50	<10 nM	Very high	DOI: 10.7270/Q25141MH	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM422084	IC50	55 nM	High	DOI: 10.7270/Q25141MH	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM422084	IC50	<10 nM	Very high	DOI: 10.7270/Q25141MH	1