E3Docker 2.0

< Back to small molecule database

BDBM50588296

E3L061886

Internal ID: BDB061886

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490 Dock with Q96CA5

Structure

/e3_file/ligand_db/generated/BDB061886/BDB061886.sdf

Basic Properties

Compound ID

E3L061886

Internal ID

BDB061886

Molecular formula

C28H34FN5O6S

Molecular weight

587.674000

Exact mass

587.221383

XLogP

0.4419

TPSA

153.7800

HBA / HBD

7 / 4

Rotatable bonds

Heavy atoms / rings

41 / 4

Activity summary

IC50 > 1000.00000000 nM
4 activity record(s) imported

InChIKey

CEOLXASLSSYUAD-DPSWKAHMSA-N

SMILES

CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1

Aliases

BDBM50588296 (preferred) 3-[[(2S)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]carbamoyl]benzenesulfonyl fluoride (source_name) BDBM50588296 (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:BDBM50588296	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:BDBM50588296	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:BDBM50588296	medium ; target=Baculoviral IAP repeat-containing protein 2
Q96CA5	BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344 Baculoviral IAP repeat-containing protein 7	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50588296	medium ; target=Baculoviral IAP repeat-containing protein 7

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50588296	Open	-	10.7270/Q2988C0R PMID: 34705456
PubChem	CID168290546	Open	-

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](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061886/BDB061886.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061886/BDB061886.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061886/BDB061886.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061886/BDB061886.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061886/BDB061886.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM50588296	IC50	>1000 nM	Moderate	DOI: 10.7270/Q2988C0R PMID: 34705456	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50588296	IC50	>1500 nM	Low	DOI: 10.7270/Q2988C0R PMID: 34705456	1
Baculoviral IAP repeat-containing protein 7 Q96CA5 E3 ligase component	BindingDB:BDBM50588296	IC50	>1000 nM	Moderate	DOI: 10.7270/Q2988C0R PMID: 34705456	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50588296	IC50	>2500 nM	Low	DOI: 10.7270/Q2988C0R PMID: 34705456	1