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
13.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.60
Reason: no major geometry red flags detected
1 protein-contact clashes
41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.244 kcal/mol/HA)
✓ Good fit quality (FQ -10.98)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (76% SASA buried)
✓ Lipophilic contacts well-matched (69%)
✗ Moderate strain (13.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-28.605
kcal/mol
LE
-1.244
kcal/mol/HA
Fit Quality
-10.98
FQ (Leeson)
HAC
23
heavy atoms
MW
331
Da
LogP
3.59
cLogP
Final rank
2.7170
rank score
Inter norm
-1.275
normalised
Contacts
15
H-bonds 11
Interaction summary
HBA 9
HY 3
PI 4
CLASH 1
Interaction summary
HBA 9
HY 3
PI 4
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 | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 15 | Native recall | 0.94 |
| Jaccard | 0.94 | RMSD | - |
| HB strict | 8 | Strict recall | 0.67 |
| HB same residue+role | 6 | HB role recall | 0.60 |
| HB same residue | 7 | HB residue recall | 0.70 |
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:CSD72
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 96 | -0.12304124545237619 | -1.39622 | -27.7103 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 91 | 1.6762107964268975 | -1.20315 | -26.1454 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 51 | 2.7001241589986824 | -1.35434 | -27.3266 | 8 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 62 | 2.716998234569074 | -1.27524 | -28.6052 | 11 | 15 | 15 | 0.94 | 0.60 | - | no | Current |
| 67 | 3.0786886463102823 | -1.46105 | -30.4188 | 6 | 13 | 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
-28.605kcal/mol
Ligand efficiency (LE)
-1.2437kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.977
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
331.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.59
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.49kcal/mol
Minimised FF energy
19.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
573.1Ų
Total solvent-accessible surface area of free ligand
BSA total
434.5Ų
Buried surface area upon binding
BSA apolar
301.4Ų
Hydrophobic contacts buried
BSA polar
133.1Ų
Polar contacts buried
Fraction buried
75.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2118.2Ų
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
2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
755.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)