E3Docker 2.0

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US10398702, Example 21

E3L017501

Internal ID: BDB017501

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB017501/BDB017501.sdf

Basic Properties

Compound ID

E3L017501

Internal ID

BDB017501

Molecular formula

C57H71F3N10O7

Molecular weight

1065.252000

Exact mass

1064.545929

XLogP

4.5977

TPSA

196.7900

HBA / HBD

11 / 6

Rotatable bonds

Heavy atoms / rings

77 / 8

Activity summary

IC50 unknown 3.00000000 nM
4 activity record(s) imported

InChIKey

DWXWQLOMZHEBFQ-GSYKCJHXSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F

Aliases

BDBM412182 (preferred) US10398702, Example 21 (source_name) BDBM412182 (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:BDBM412182	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM412182	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM412182	Open	-	10.7270/Q2VH5R67
PubChem	CID132136880	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)cc2[C@H]1C(=O)Nc1c(F)cccc1F	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017501/BDB017501.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017501/BDB017501.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017501/BDB017501.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017501/BDB017501.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017501/BDB017501.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM412182	IC50	3 nM	Very high	DOI: 10.7270/Q2VH5R67	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM412182	IC50	60 nM	High	DOI: 10.7270/Q2VH5R67	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM412182	IC50	6 nM	Very high	DOI: 10.7270/Q2VH5R67	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM412182	IC50	4 nM	Very high	DOI: 10.7270/Q2VH5R67	1