Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
No SASA yet
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA missing
Strain ΔE
12.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.70, H-bond role recall 0.25
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.925 kcal/mol/HA)
✓ Good fit quality (FQ -7.89)
✓ Good H-bonds (5 bonds)
✗ Moderate strain (12.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-19.435
kcal/mol
LE
-0.925
kcal/mol/HA
Fit Quality
-7.89
FQ (Leeson)
HAC
21
heavy atoms
MW
288
Da
LogP
-0.67
cLogP
Interaction summary
HB 5
HY 24
PI 1
CLASH 2
Interaction summary
HB 5
HY 24
PI 1
CLASH 2
| Final rank | 54.593 | Score | -19.435 |
|---|---|---|---|
| Inter norm | -0.901 | Intra norm | -0.025 |
| Top1000 | no | Excluded | yes |
| Contacts | 18 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 7 clashes; 1 protein clash | ||
| Residues |
ALA34
ASP54
GLY161
ILE160
ILE47
LEU90
LEU97
MET55
MET82
NDP301
PHE58
PHE94
PRO91
THR184
THR86
TYR166
VAL32
VAL33
| ||
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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 16 | Native recall | 0.76 |
| Jaccard | 0.70 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.25 |
| HB same residue | 2 | HB residue recall | 0.50 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 22 | 1.8113138856378344 | -0.957094 | -20.1735 | 4 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 46 | 1.8824936748035193 | -0.949466 | -20.032 | 3 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 32 | 1.975897908401348 | -1.07315 | -21.0114 | 4 | 18 | 17 | 0.81 | 0.25 | - | no | Open |
| 35 | 2.3091522367316486 | -0.967888 | -20.5799 | 3 | 17 | 16 | 0.76 | 0.25 | - | no | Open |
| 41 | 2.720578612882062 | -0.989048 | -20.7352 | 2 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 45 | 2.973615490461874 | -0.984528 | -20.7604 | 2 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 28 | 51.97006187013032 | -0.949752 | -20.2992 | 3 | 18 | 18 | 0.86 | 0.25 | - | no | Open |
| 11 | 52.009940122072045 | -1.00895 | -21.7009 | 3 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 13 | 52.235982438268486 | -1.005 | -21.1865 | 3 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 36 | 52.25779620888597 | -0.933889 | -19.7422 | 3 | 18 | 17 | 0.81 | 0.25 | - | no | Open |
| 19 | 52.26671613765812 | -0.981414 | -20.9902 | 4 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 14 | 52.306680314098514 | -0.891535 | -19.0899 | 4 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 12 | 52.31325420681044 | -0.860349 | -18.2317 | 3 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 30 | 52.51935565294619 | -0.880989 | -18.336 | 2 | 16 | 16 | 0.76 | 0.00 | - | no | Open |
| 27 | 52.60489882609083 | -0.961728 | -20.4673 | 2 | 16 | 16 | 0.76 | 0.25 | - | no | Open |
| 9 | 52.677095901860156 | -0.824622 | -17.6349 | 0 | 13 | 13 | 0.62 | 0.00 | - | no | Open |
| 21 | 52.71579714766378 | -1.0058 | -21.2287 | 3 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 18 | 52.82285017495177 | -0.903782 | -19.0766 | 4 | 17 | 16 | 0.76 | 0.25 | - | no | Open |
| 37 | 52.844115628434835 | -0.895373 | -18.6878 | 4 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 10 | 53.03240129688975 | -0.882688 | -18.6791 | 3 | 17 | 17 | 0.81 | 0.25 | - | no | Open |
| 38 | 53.312908271044066 | -0.925106 | -19.8252 | 4 | 18 | 17 | 0.81 | 0.25 | - | no | Open |
| 39 | 53.919151864140055 | -0.912323 | -19.3361 | 2 | 14 | 14 | 0.67 | 0.25 | - | no | Open |
| 51 | 54.45379486672558 | -0.87523 | -17.2609 | 3 | 18 | 17 | 0.81 | 0.25 | - | no | Open |
| 8 | 53.72648072346619 | -0.954081 | -19.6415 | 3 | 17 | 17 | 0.81 | 0.25 | - | yes | Open |
| 50 | 53.84105406752808 | -0.868982 | -18.0747 | 3 | 16 | 16 | 0.76 | 0.25 | - | yes | Open |
| 16 | 54.22778883483703 | -0.91346 | -19.5613 | 2 | 17 | 17 | 0.81 | 0.25 | - | yes | Open |
| 23 | 54.24398066113544 | -0.983207 | -20.7448 | 3 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 42 | 54.263431590298445 | -0.929342 | -19.7849 | 3 | 19 | 17 | 0.81 | 0.25 | - | yes | Open |
| 20 | 54.496803175338826 | -0.910244 | -18.7773 | 4 | 18 | 16 | 0.76 | 0.25 | - | yes | Open |
| 53 | 54.50827876605101 | -0.943777 | -19.805 | 4 | 19 | 17 | 0.81 | 0.25 | - | yes | Open |
| 26 | 54.53260611340698 | -0.755785 | -15.8424 | 2 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 15 | 54.59294249568364 | -0.900637 | -19.4349 | 3 | 18 | 16 | 0.76 | 0.25 | - | yes | Current |
| 24 | 55.32163917707414 | -1.04641 | -21.5716 | 4 | 18 | 17 | 0.81 | 0.25 | - | yes | Open |
| 6 | 56.17914633995929 | -0.870867 | -18.3336 | 5 | 18 | 17 | 0.81 | 0.25 | - | yes | Open |
| 43 | 56.34102127447972 | -0.964116 | -20.2501 | 2 | 15 | 14 | 0.67 | 0.25 | - | yes | Open |
| 48 | 56.600868003060846 | -0.815154 | -17.3252 | 3 | 14 | 14 | 0.67 | 0.25 | - | yes | Open |
| 33 | 56.799208960519756 | -0.83737 | -17.7561 | 4 | 14 | 14 | 0.67 | 0.00 | - | yes | Open |
| 52 | 57.61016152693548 | -0.895258 | -18.8098 | 4 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 34 | 57.64363332178546 | -0.923328 | -19.3593 | 4 | 16 | 15 | 0.71 | 0.00 | - | yes | Open |
| 47 | 58.03437934304549 | -1.04549 | -21.7757 | 3 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 40 | 58.30746740727956 | -1.04956 | -21.3648 | 4 | 16 | 14 | 0.67 | 0.00 | - | yes | Open |
| 17 | 58.312435633046775 | -0.986089 | -21.0373 | 5 | 15 | 14 | 0.67 | 0.25 | - | yes | Open |
| 25 | 58.414209805493186 | -0.989075 | -20.6398 | 3 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 44 | 58.71077859565911 | -0.865488 | -14.0748 | 4 | 15 | 14 | 0.67 | 0.00 | - | yes | Open |
| 29 | 59.12514025161087 | -0.982772 | -21.0374 | 2 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 31 | 59.294802684767006 | -0.919968 | -19.1283 | 5 | 14 | 14 | 0.67 | 0.25 | - | yes | Open |
| 49 | 59.30267829032168 | -0.994632 | -21.1268 | 2 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 7 | 60.12672878465521 | -0.949923 | -19.5461 | 3 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-19.435kcal/mol
Ligand efficiency (LE)
-0.9255kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.894
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
21HA
Physicochemical properties
Molecular weight
288.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.67
Lipinski: ≤ 5
Rotatable bonds
0
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
73.33kcal/mol
Minimised FF energy
61.07kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.