Binding Free Energy
+2.4 kcal/mol
Hydrogen Bonds
0 / 3 req
Steric Clashes
0 clashes
Hydrophobic Fit
0%
Estimated Kd
> 100 μM
Ligand Positioning
3D Rotation (Euler) Angles
Pocket Depth (Z-axis)
Conformational Rotamer
Keys:
W/S Pitch ·
A/D Yaw ·
Q/E Roll ·
↑↓←→ XY ·
Space Assay
Pharmacophore Criteria
Lock all critical interactions to obtain clinical candidate status:
Bioassay Results
Evaluating binding affinity & thermodynamic stability...
Predicted Affinity (ΔG):
-8.4 kcal/mol
Estimated Dissociation Constant (Kd):
120 nM
Pharmacophore Match:
3 / 3 Anchors
Steric Overlaps:
0 (Clean Fit)
Target Intel & Pocket Anatomy
PDB Structural Analysis
Docking Rush — Quick Guide
Your Mission
Manipulate the investigational drug molecule in 3D to fit inside the active site cavity. Satisfy critical Hydrogen Bonds, bury hydrophobic anchors, and avoid Steric Overlaps to lower the predicted binding free energy (ΔG) below the threshold for clinical lead progression!
3D Biophysical Visual Cues
Cyan Beams
Active Hydrogen Bonds (≤3.2 Å). Awards -1.6 kcal/mol per bond.
Red Halos
Severe Steric Clashes (<1.75 Å). Incurs +3.2 kcal/mol penalty and blocks assay approval.
Amber Highlights
Hydrophobic packing into non-polar subpockets (e.g. Met165, Val523, Ile50).
Rotamer Conformations
Cycle rotatable bonds to find induced-fit shapes without steric clashes.
Controls & Shortcuts
Translate Ligand (XY):
Click & Drag on 3D canvas or ↑ ↓ ← → keys
Pocket Depth (Z):
Mouse Wheel scroll or the Z-Depth slider
3D Rotation:
W/S Pitch · A/D Yaw · Q/E Roll
Orbit View / Camera:
Switch mode button at top-right to Orbit View
Evaluate & Assay:
Press Spacebar or click Dock & Assay Pose