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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
30.0 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Reason: 6 internal clashes
6 protein-contact clashes
6 intramolecular clashes
89% of hydrophobic surface is solvent-exposed (17/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.747 kcal/mol/HA)
✓ Good fit quality (FQ -7.13)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Very high strain energy (30.0 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-21.674
kcal/mol
LE
-0.747
kcal/mol/HA
Fit Quality
-7.13
FQ (Leeson)
HAC
29
heavy atoms
MW
427
Da
LogP
2.30
cLogP
Final rank
4.6448
rank score
Inter norm
-0.852
normalised
Contacts
14
H-bonds 16
Interaction summary
HBA 9
HY 2
PI 0
CLASH 6
Interaction summary
HBA 9
HY 2
PI 0
CLASH 6
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 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 | 13 | Native recall | 0.76 |
| Jaccard | 0.72 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 4 | HB residue recall | 0.36 |
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 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 121 | 3.731256011849603 | -1.06907 | -28.7125 | 15 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 121 | 4.64480359171593 | -0.851718 | -21.6745 | 16 | 14 | 13 | 0.76 | 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
-21.674kcal/mol
Ligand efficiency (LE)
-0.7474kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.134
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
426.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.30
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
132.51kcal/mol
Minimised FF energy
102.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
650.4Ų
Total solvent-accessible surface area of free ligand
BSA total
429.9Ų
Buried surface area upon binding
BSA apolar
348.4Ų
Hydrophobic contacts buried
BSA polar
81.5Ų
Polar contacts buried
Fraction buried
66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2263.3Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
718.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)