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Virtual Screening Server for Drug Repurposing
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CompoundsDB08439DB11183DB09238DB00580DB00528DB11979DB06717DB00932DB14019DB12095
NameParecoxibLight green SF yellowishManidipineValdecoxibLercanidipineElagolixFosaprepitantTipranavirFosnetupitantTelotristat ethyl
Score1.0000.9720.9710.9670.9670.9440.9180.8720.8620.765
Note: the score ranges from 0 to 1.00.   1.00 indicates identical molecules and 0 means no similarity detected.

Query:

Compound:

Ligand information:

Query Compound
Molecular Weight: 0.001 0.001
No. of Hydrogen Bond Donors: 0.001 0.001
No. of Hydrogen Bond Acceptors: 0.001 0.001
No. of Rotatable Bonds: 0.001 0.001
No. of Nitrogen and Oxygen Atoms: 0.001 0.001
No. of Rings: 0.001 0.001
logP: 0.001 0.001

3D view:

Similarity scores:
Ligmate: 0.000 FitDock: 0.000 Rigid-LS-align: 0.000 Flexi-LS-align: 0.000 FP2: 0.000 FP4: 0.000 Morgan Fingerprint： 0.000
Targets:

Pharmacodynamics:

External links:

Download the Ligand-based Screen result.

ID Name Formula CAS Score MW HBD HBA RB NOA Rings LogP
DB08439ParecoxibC19H18N2O4S198470-84-71.000370.42214663 3.2
DB11183Light green SF yellowishC37H34N2Na2O9S35141-20-80.972792.8483915115 4.8
DB09238ManidipineC35H38N4O689226-50-60.971610.7111411105 5.4
DB00580ValdecoxibC16H14N2O3S181695-72-70.967314.35913353 2.6
DB00528LercanidipineC36H41N3O6100427-26-70.967611.7272141394 6.8
DB11979ElagolixC32H30F5N3O5834153-87-60.944631.6241384 4.8
DB06717FosaprepitantC23H22F7N4O6P172673-20-00.918614.4066259104 2.7
DB00932TipranavirC31H33F3N2O5S174484-41-40.872602.664251274 6.9
DB14019FosnetupitantC31H35F6N4O5P1703748-89-30.862688.608251194 5.1
DB12095Telotristat ethylC27H26ClF3N6O31033805-22-90.765574.99241094 5.1