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 medium
Native strong
SASA done
Strain ΔE
34.9 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.71, H-bond role recall 0.36
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.176 kcal/mol/HA)
✓ Good fit quality (FQ -9.64)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (78%)
✗ Very high strain energy (34.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-22.337
kcal/mol
LE
-1.176
kcal/mol/HA
Fit Quality
-9.64
FQ (Leeson)
HAC
19
heavy atoms
MW
265
Da
LogP
-0.81
cLogP
Interaction summary
HB 9
HY 5
PI 0
CLASH 4
⚠ Exposure 53%
Interaction summary
HB 9
HY 5
PI 0
CLASH 4
⚠ Exposure 53%
Partial hydrophobic solvent exposure
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 13
Buried (contacted) 6
Exposed 7
LogP -0.81
H-bonds 9
Exposed fragments:
cyclohexyl (3/5 atoms exposed)cyclohexyl (6/6 atoms exposed)
| Final rank | 4.284 | Score | -22.337 |
|---|---|---|---|
| Inter norm | -1.261 | Intra norm | 0.085 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 9 |
| Artifact reason | geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.9 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
HIS105
HIS14
HIS141
TYR49
| ||
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 12 | Native recall | 0.71 |
| Jaccard | 0.71 | RMSD | - |
| HB strict | 5 | Strict recall | 0.38 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 219 | -0.2890034272782563 | -1.33092 | -26.072 | 2 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 248 | 2.1468220711761954 | -0.999302 | -21.6209 | 7 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 201 | 2.629379648213995 | -1.31314 | -24.7998 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 225 | 3.453819368784842 | -1.23301 | -24.7733 | 8 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 145 | 4.2835367831841324 | -1.26072 | -22.3371 | 9 | 12 | 12 | 0.71 | 0.36 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.337kcal/mol
Ligand efficiency (LE)
-1.1756kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.636
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
265.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.81
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
34.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
129.02kcal/mol
Minimised FF energy
94.09kcal/mol
SASA & burial
✓ computed
SASA (unbound)
503.4Ų
Total solvent-accessible surface area of free ligand
BSA total
374.8Ų
Buried surface area upon binding
BSA apolar
292.4Ų
Hydrophobic contacts buried
BSA polar
82.4Ų
Polar contacts buried
Fraction buried
74.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
78.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2180.1Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
649.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)