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
32.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.68, Jaccard 0.62, H-bond role recall 0.57
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
72% of hydrophobic surface is solvent-exposed (13/18 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
Not classified (>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 (-0.666 kcal/mol/HA)
✓ Good fit quality (FQ -6.22)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ Very high strain energy (32.2 kcal/mol)
✗ Geometry warnings
Score
-17.994
kcal/mol
LE
-0.666
kcal/mol/HA
Fit Quality
-6.22
FQ (Leeson)
HAC
27
heavy atoms
MW
408
Da
LogP
-2.27
cLogP
Final rank
3.7465
rank score
Inter norm
-1.078
normalised
Contacts
15
H-bonds 11
Interaction summary
HBD 2
HBA 7
PC 1
HY 2
PI 0
CLASH 4
Interaction summary
HBD 2
HBA 7
PC 1
HY 2
PI 0
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
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 | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 13 | Native recall | 0.68 |
| Jaccard | 0.62 | RMSD | - |
| HB strict | 5 | Strict recall | 0.56 |
| HB same residue+role | 4 | HB role recall | 0.57 |
| HB same residue | 5 | HB residue recall | 0.71 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 429 | 3.746500144610867 | -1.07844 | -17.9944 | 11 | 15 | 13 | 0.68 | 0.57 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-17.994kcal/mol
Ligand efficiency (LE)
-0.6665kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.218
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
407.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-2.27
Lipinski: ≤ 5
Rotatable bonds
11
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
149.74kcal/mol
Minimised FF energy
117.57kcal/mol
SASA & burial
✓ computed
SASA (unbound)
659.4Ų
Total solvent-accessible surface area of free ligand
BSA total
479.7Ų
Buried surface area upon binding
BSA apolar
366.8Ų
Hydrophobic contacts buried
BSA polar
112.9Ų
Polar contacts buried
Fraction buried
72.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
76.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2613.8Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1374.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)