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
25.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.55
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
71% of hydrophobic surface is solvent-exposed (15/21 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
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.868 kcal/mol/HA)
✓ Good fit quality (FQ -8.00)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (66% SASA buried)
✓ Lipophilic contacts well-matched (76%)
✗ High strain energy (25.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-22.567
kcal/mol
LE
-0.868
kcal/mol/HA
Fit Quality
-8.00
FQ (Leeson)
HAC
26
heavy atoms
MW
344
Da
LogP
3.80
cLogP
Final rank
5.0031
rank score
Inter norm
-0.925
normalised
Contacts
14
H-bonds 10
Interaction summary
HBA 8
HY 0
PI 1
CLASH 3
Interaction summary
HBA 8
HY 0
PI 1
CLASH 3
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.
CLASH · Clashes
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| 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 | 8 | Strict recall | 0.62 |
| HB same residue+role | 6 | HB role recall | 0.55 |
| HB same residue | 7 | HB residue recall | 0.64 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 544 | 1.9626602806502438 | -0.905999 | -23.6184 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 542 | 5.003063236310866 | -0.924571 | -22.5669 | 10 | 14 | 13 | 0.76 | 0.55 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.567kcal/mol
Ligand efficiency (LE)
-0.8680kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
344.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.80
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
25.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
116.62kcal/mol
Minimised FF energy
91.28kcal/mol
SASA & burial
✓ computed
SASA (unbound)
616.6Ų
Total solvent-accessible surface area of free ligand
BSA total
404.1Ų
Buried surface area upon binding
BSA apolar
306.4Ų
Hydrophobic contacts buried
BSA polar
97.7Ų
Polar contacts buried
Fraction buried
65.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
75.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2245.1Ų
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
688.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)