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
10.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.50
Reason: no major geometry red flags detected
2 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 Medium
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.899 kcal/mol/HA)
✓ Good fit quality (FQ -8.05)
✓ Good H-bonds (5 bonds)
✓ Deep burial (69% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ Moderate strain (10.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-21.570
kcal/mol
LE
-0.899
kcal/mol/HA
Fit Quality
-8.05
FQ (Leeson)
HAC
24
heavy atoms
MW
319
Da
LogP
2.54
cLogP
Final rank
2.8258
rank score
Inter norm
-0.950
normalised
Contacts
11
H-bonds 5
Interaction summary
HBD 2
HBA 3
HY 8
PI 1
CLASH 2
Interaction summary
HBD 2
HBA 3
HY 8
PI 1
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| Name | 6RB5 | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASP116
GLU18
GLY112
ILE106
LEU17
MET113
SER109
THR117
THR335
TRP21
TYR110
VAL53
VAL58
| ||
| Current overlap | 8 | Native recall | 0.62 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
493 residues
| Protein target | T18 | Atoms | 7550 |
|---|---|---|---|
| Residues | 493 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221 | ||
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:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 123 | 0.1451304685743686 | -0.97239 | -17.5241 | 0 | 15 | 0 | 0.00 | - | - | no | Open |
| 432 | 1.5191133026187429 | -1.33258 | -31.4017 | 4 | 12 | 0 | 0.00 | - | - | no | Open |
| 492 | 1.8540039960023957 | -0.91064 | -21.3878 | 5 | 11 | 8 | 0.62 | - | - | no | Open |
| 490 | 2.0689198891758367 | -1.11677 | -20.0821 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 135 | 2.8257868822054713 | -0.950388 | -21.5698 | 5 | 11 | 8 | 0.62 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.570kcal/mol
Ligand efficiency (LE)
-0.8987kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.054
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
319.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.54
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
78.59kcal/mol
Minimised FF energy
67.72kcal/mol
SASA & burial
✓ computed
SASA (unbound)
598.3Ų
Total solvent-accessible surface area of free ligand
BSA total
411.2Ų
Buried surface area upon binding
BSA apolar
334.9Ų
Hydrophobic contacts buried
BSA polar
76.3Ų
Polar contacts buried
Fraction buried
68.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3114.9Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1472.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)