Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
Viewer legend
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
15.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.27
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.371 kcal/mol/HA)
✓ Good fit quality (FQ -11.24)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (88% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Moderate strain (15.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-26.046
kcal/mol
LE
-1.371
kcal/mol/HA
Fit Quality
-11.24
FQ (Leeson)
HAC
19
heavy atoms
MW
271
Da
LogP
3.24
cLogP
Final rank
2.5869
rank score
Inter norm
-1.424
normalised
Contacts
17
H-bonds 10
Interaction summary
HBD 3
HBA 4
HY 4
PI 2
CLASH 1
Interaction summary
HBD 3
HBA 4
HY 4
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
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 | 15 | Native recall | 0.88 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 6 | HB residue recall | 0.55 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 23 | 2.2701482001681335 | -1.18104 | -21.4121 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 13 | 2.586864424464888 | -1.42361 | -26.0463 | 10 | 17 | 15 | 0.88 | 0.27 | - | no | Current |
| 42 | 2.607084060571543 | -1.42219 | -26.0369 | 10 | 17 | 15 | 0.88 | 0.27 | - | no | Open |
| 117 | 3.2319988123808354 | -1.16001 | -21.2933 | 8 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.046kcal/mol
Ligand efficiency (LE)
-1.3709kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.237
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
270.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.24
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
58.57kcal/mol
Minimised FF energy
42.81kcal/mol
SASA & burial
✓ computed
SASA (unbound)
490.1Ų
Total solvent-accessible surface area of free ligand
BSA total
431.5Ų
Buried surface area upon binding
BSA apolar
384.8Ų
Hydrophobic contacts buried
BSA polar
46.8Ų
Polar contacts buried
Fraction buried
88.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2181.3Ų
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
679.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)