Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native mixed
SASA done
Strain ΔE
13.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.48, Jaccard 0.42, H-bond role recall 0.00
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.852 kcal/mol/HA)
✓ Good fit quality (FQ -7.27)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (13.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-17.890
kcal/mol
LE
-0.852
kcal/mol/HA
Fit Quality
-7.27
FQ (Leeson)
HAC
21
heavy atoms
MW
298
Da
LogP
3.46
cLogP
Final rank
1.7569
rank score
Inter norm
-1.083
normalised
Contacts
13
H-bonds 3
Interaction summary
HBD 1
HY 8
PI 3
CLASH 4
Interaction summary
HBD 1
HY 8
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 10 | Native recall | 0.48 |
| Jaccard | 0.42 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 394 | 1.7532348079514393 | -1.3855 | -28.0152 | 7 | 15 | 1 | 0.05 | 0.00 | - | no | Open |
| 362 | 1.7569270247255115 | -1.08284 | -17.8905 | 3 | 13 | 10 | 0.48 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.890kcal/mol
Ligand efficiency (LE)
-0.8519kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.267
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
298.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.46
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.25kcal/mol
Minimised FF energy
33.54kcal/mol
SASA & burial
✓ computed
SASA (unbound)
520.0Ų
Total solvent-accessible surface area of free ligand
BSA total
499.6Ų
Buried surface area upon binding
BSA apolar
400.5Ų
Hydrophobic contacts buried
BSA polar
99.2Ų
Polar contacts buried
Fraction buried
96.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1652.1Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
577.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)