E3Docker 2.0

(2R,3S)-PD-1/PD-L1-IN-38

E3L064883

Internal ID: BDB064883

Activity data available Local docking-ready structure

Dock with P35869

Structure

/e3_file/ligand_db/generated/BDB064883/BDB064883.sdf

Basic Properties

Compound ID

E3L064883

Internal ID

BDB064883

Molecular formula

C29H28O4

Molecular weight

440.539000

Exact mass

440.198759

XLogP

7.1349

TPSA

44.7600

HBA / HBD

4 / 0

Rotatable bonds

Heavy atoms / rings

33 / 5

Activity summary

IC50 unknown 300.00000000 nM
1 activity record(s) imported

InChIKey

XMHMVSQQAMERJL-GGXMVOPNSA-N

SMILES

CC(=O)O[C@@H]1Oc2c(C(C)C)cc3ccc4c(C)c(C)ccc4c3c2O[C@@H]1c1ccccc1

Aliases

BDBM50640694 (preferred) (2R,3S)-PD-1/PD-L1-IN-38 (source_name) BDBM50640694 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P35869	AHR;BHLHE76 Aryl hydrocarbon receptor	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50640694	medium ; target=Aryl hydrocarbon receptor

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50640694	Open	-	10.7270/Q2RV0TCX PMID: 38176026
PubChem	CID170453230	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)O[C@@H]1Oc2c(C(C)C)cc3ccc4c(C)c(C)ccc4c3c2O[C@@H]1c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064883/BDB064883.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064883/BDB064883.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064883/BDB064883.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064883/BDB064883.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064883/BDB064883.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Aryl hydrocarbon receptor P35869 E3 ligase component	BindingDB:BDBM50640694	IC50	300 nM	Moderate	DOI: 10.7270/Q2RV0TCX PMID: 38176026	1