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
15.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.45
Reason: no major geometry red flags detected
2 protein-contact clashes
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 (-1.365 kcal/mol/HA)
✓ Good fit quality (FQ -11.19)
✓ Good H-bonds (3 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (61%)
✗ Moderate strain (15.0 kcal/mol)
✗ Geometry warnings
Score
-25.935
kcal/mol
LE
-1.365
kcal/mol/HA
Fit Quality
-11.19
FQ (Leeson)
HAC
19
heavy atoms
MW
308
Da
LogP
3.86
cLogP
Final rank
1.2062
rank score
Inter norm
-1.360
normalised
Contacts
15
H-bonds 6
Interaction summary
HBA 3
HY 2
PI 2
CLASH 2
Interaction summary
HBA 3
HY 2
PI 2
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
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 | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 666 | -0.8794313331773516 | -1.59413 | -29.1739 | 4 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 661 | 0.41553730051275123 | -1.39667 | -25.7584 | 3 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 663 | 0.6103829203165203 | -1.17145 | -22.0213 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 663 | 1.2061701241431626 | -1.35954 | -25.9347 | 6 | 15 | 14 | 0.82 | 0.45 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-25.935kcal/mol
Ligand efficiency (LE)
-1.3650kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.188
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
308.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.86
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
15.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
23.93kcal/mol
Minimised FF energy
8.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
514.9Ų
Total solvent-accessible surface area of free ligand
BSA total
422.6Ų
Buried surface area upon binding
BSA apolar
256.1Ų
Hydrophobic contacts buried
BSA polar
166.5Ų
Polar contacts buried
Fraction buried
82.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
60.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2097.6Ų
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
653.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)