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 medium
Native strong
SASA done
Strain ΔE
13.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.27
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.347 kcal/mol/HA)
✓ Good fit quality (FQ -11.04)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (13.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-25.592
kcal/mol
LE
-1.347
kcal/mol/HA
Fit Quality
-11.04
FQ (Leeson)
HAC
19
heavy atoms
MW
321
Da
LogP
3.01
cLogP
Final rank
2.2748
rank score
Inter norm
-1.273
normalised
Contacts
15
H-bonds 6
Interaction summary
HBD 1
HBA 5
HY 3
PI 1
CLASH 3
Interaction summary
HBD 1
HBA 5
HY 3
PI 1
CLASH 3
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 | 14 | Native recall | 0.82 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 3 | Strict recall | 0.23 |
| HB same residue+role | 3 | HB role recall | 0.27 |
| HB same residue | 3 | HB residue recall | 0.27 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 598 | -0.28913293508711024 | -1.6235 | -31.4971 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 614 | 1.3344248732509663 | -1.50242 | -25.9569 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 611 | 2.2747942613675125 | -1.27288 | -25.5924 | 6 | 15 | 14 | 0.82 | 0.27 | - | no | Current |
| 623 | 3.5490543784675803 | -1.26315 | -19.672 | 10 | 12 | 1 | 0.06 | 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
-25.592kcal/mol
Ligand efficiency (LE)
-1.3470kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.041
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
321.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.01
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
65.82kcal/mol
Minimised FF energy
51.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
519.8Ų
Total solvent-accessible surface area of free ligand
BSA total
405.2Ų
Buried surface area upon binding
BSA apolar
334.4Ų
Hydrophobic contacts buried
BSA polar
70.7Ų
Polar contacts buried
Fraction buried
77.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2211.7Ų
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
653.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)