E3Docker 2.0

< Back to small molecule database

BDBM240880

E3L011695

Internal ID: BDB011695

Activity data available Local docking-ready structure

Dock with P98170

Structure

/e3_file/ligand_db/generated/BDB011695/BDB011695.sdf

Basic Properties

Compound ID

E3L011695

Internal ID

BDB011695

Molecular formula

C60H70BrN9O8

Molecular weight

1125.179000

Exact mass

1123.453072

XLogP

6.4633

TPSA

210.6200

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

78 / 9

Activity summary

IC50 unknown 3.11000000 nM
2 activity record(s) imported

InChIKey

OVCDDAXIBKWFRB-SFDZCEMOSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O

Aliases

BDBM240880 (preferred) BDBM240880 (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:BDBM240880	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM240880	Open	-	10.7270/Q2R78D4N

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]1CN(C(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011695/BDB011695.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011695/BDB011695.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB011695/BDB011695.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011695/BDB011695.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB011695/BDB011695.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM240880	IC50	7.33 nM	Very high	DOI: 10.7270/Q2R78D4N	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM240880	IC50	3.11 nM	Very high	DOI: 10.7270/Q2R78D4N	1