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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
19.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Reason: no major geometry red flags detected
2 protein-contact clashes
69% of hydrophobic surface is solvent-exposed (9/13 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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.144 kcal/mol/HA)
✓ Good fit quality (FQ -9.57)
✓ Good H-bonds (5 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Moderate strain (19.4 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (7)
Score
-22.879
kcal/mol
LE
-1.144
kcal/mol/HA
Fit Quality
-9.57
FQ (Leeson)
HAC
20
heavy atoms
MW
369
Da
LogP
3.86
cLogP
Final rank
2.6778
rank score
Inter norm
-1.247
normalised
Contacts
14
H-bonds 8
Interaction summary
HBA 5
HY 3
PI 1
CLASH 2
Interaction summary
HBA 5
HY 3
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | 4 | Strict recall | 0.31 |
| HB same residue+role | 4 | HB role recall | 0.36 |
| HB same residue | 5 | HB residue recall | 0.45 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 477 | 1.442676787885538 | -1.56456 | -27.3492 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 499 | 2.6778176108334573 | -1.24675 | -22.8793 | 8 | 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
-22.879kcal/mol
Ligand efficiency (LE)
-1.1440kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.573
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
369.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.86
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
48.62kcal/mol
Minimised FF energy
29.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
512.1Ų
Total solvent-accessible surface area of free ligand
BSA total
376.2Ų
Buried surface area upon binding
BSA apolar
271.1Ų
Hydrophobic contacts buried
BSA polar
105.2Ų
Polar contacts buried
Fraction buried
73.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2151.0Ų
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
669.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)