DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Itacitinib

ID MW HBD HBA
53380437  553.516
RB NOA Rings logP
61061.59

Function

DrugBank ID:

DB12154


Description:

Itacitinib has been used in trials studying the treatment of Melanoma, Carcinoma, Metastatic Cancer, Endometrial Cancer, and B-cell Malignancies, among others. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1

2D structures:  

3D structures:  

Docking in target protein

Receptor: nsp16

Docking Site: PPI surface (nsp16:nsp10)

Ligand: Itacitinib

Vina score: -7.2

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Itacitinib: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Itacitinib in the SMILES input box.

Step 2 - Blind docking for Itacitinib: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Itacitinib to perform blind docking.