E3Docker 2.0

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Sirolimus

E3L001959

Internal ID: BDB001959

Activity data available Local docking-ready structure

Dock with Q9BVC4

Structure

/e3_file/ligand_db/generated/BDB001959/BDB001959.sdf

Basic Properties

Compound ID

E3L001959

Internal ID

BDB001959

Molecular formula

C51H79NO13

Molecular weight

914.187000

Exact mass

913.555142

XLogP

6.1806

TPSA

195.4300

HBA / HBD

13 / 3

Rotatable bonds

Heavy atoms / rings

65 / 4

Activity summary

IC50 unknown 0.05000000 nM
4 activity record(s) imported

InChIKey

QFJCIRLUMZQUOT-HPLJOQBZSA-N

SMILES

CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

Aliases

BDBM36609 (preferred) Sirolimus (source_name) BDBM36609 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
Q9BVC4	MLST8;GBL;LST8 Target of rapamycin complex subunit LST8	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM36609	medium ; target=Target of rapamycin complex subunit LST8

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM36609	Open	-	10.7270/Q2ZG6XB2; 10.1021/acs.jmedchem.2c01658 PMID: 35688004; 36533617
PubChem	CID5284616	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001959/BDB001959.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001959/BDB001959.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001959/BDB001959.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001959/BDB001959.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001959/BDB001959.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM36609	IC50	450 nM	Moderate	DOI: 10.7270/Q2ZG6XB2 PMID: 35688004	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM36609	IC50	0.06 nM	Very high	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM36609	IC50	>1000 nM	Moderate	DOI: 10.1021/acs.jmedchem.2c01658 PMID: 36533617	1
Target of rapamycin complex subunit LST8 Q9BVC4 E3 ligase component	BindingDB:BDBM36609	IC50	0.05 nM	Very high	DOI: 10.7270/Q2ZG6XB2 PMID: 35688004	1