E3Docker 2.0

US10508103, Embodiment 26

E3L017765

Internal ID: BDB017765

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB017765/BDB017765.sdf

Basic Properties

Compound ID

E3L017765

Internal ID

BDB017765

Molecular formula

C43H57F4N9O4

Molecular weight

839.980000

Exact mass

839.446964

XLogP

4.5248

TPSA

156.4900

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

60 / 6

Activity summary

IC50 < 10.00000000 nM
3 activity record(s) imported

InChIKey

AUQURWZNRUDIPG-AQICJMBNSA-N

SMILES

CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[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

BDBM422073 (preferred) US10508103, Embodiment 26 (source_name) BDBM422073 (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:BDBM422073	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:BDBM422073	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:BDBM422073	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM422073	Open	-	10.7270/Q25141MH
PubChem	CID132077942	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)N1C[C@@H](F)C[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/BDB017765/BDB017765.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017765/BDB017765.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017765/BDB017765.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017765/BDB017765.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017765/BDB017765.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM422073	IC50	<10 nM	Very high	DOI: 10.7270/Q25141MH	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM422073	IC50	<10 nM	Very high	DOI: 10.7270/Q25141MH	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM422073	IC50	<10 nM	Very high	DOI: 10.7270/Q25141MH	1