Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
19.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.50
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.663 kcal/mol/HA)
✓ Good fit quality (FQ -6.74)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (98%)
✗ Moderate strain (19.1 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Minor protein-contact clashes (2)
✗ Many internal clashes (16)
Score
-23.869
kcal/mol
LE
-0.663
kcal/mol/HA
Fit Quality
-6.74
FQ (Leeson)
HAC
36
heavy atoms
MW
525
Da
LogP
8.58
cLogP
Interaction summary
HB 0
HY 24
PI 1
CLASH 2
Interaction summary
HB 0
HY 24
PI 1
CLASH 2
HB · H-bonds
No hb · h-bonds detected for this pose.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 1.337 | Score | -23.869 |
|---|---|---|---|
| Inter norm | -0.662 | Intra norm | -0.001 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 0 |
| Artifact reason | geometry warning; 16 clashes; 2 protein contact clashes | ||
| Residues |
ALA209
ALA77
ALA90
ARG74
GLY85
LEU73
LYS211
LYS89
MET70
PHE83
PRO187
PRO212
PRO213
SER76
TYR210
TYR69
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 10 | Native recall | 0.77 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 338 | 1.33740768593518 | -0.662312 | -23.8687 | 0 | 17 | 10 | 0.77 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.869kcal/mol
Ligand efficiency (LE)
-0.6630kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.739
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
525.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
8.58
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.02kcal/mol
Minimised FF energy
67.93kcal/mol
SASA & burial
✓ computed
SASA (unbound)
792.2Ų
Total solvent-accessible surface area of free ligand
BSA total
618.0Ų
Buried surface area upon binding
BSA apolar
604.2Ų
Hydrophobic contacts buried
BSA polar
13.7Ų
Polar contacts buried
Fraction buried
78.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
97.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3201.3Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1543.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)