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
9.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.42
Reason: no major geometry red flags detected
1 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 (-0.910 kcal/mol/HA)
✓ Good fit quality (FQ -8.03)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (95%)
✗ Moderate strain (9.7 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (9)
Score
-20.927
kcal/mol
LE
-0.910
kcal/mol/HA
Fit Quality
-8.03
FQ (Leeson)
HAC
23
heavy atoms
MW
300
Da
LogP
3.75
cLogP
Final rank
0.5902
rank score
Inter norm
-0.955
normalised
Contacts
14
H-bonds 6
Interaction summary
HBD 2
HY 7
PI 4
CLASH 1
Interaction summary
HBD 2
HY 7
PI 4
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.
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 | 0.42 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 276 | -0.13976627593331645 | -1.47676 | -33.8684 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 266 | -0.1272805151622386 | -1.43749 | -33.0386 | 7 | 13 | 0 | 0.00 | - | - | no | Open |
| 291 | 0.5901992826957818 | -0.955457 | -20.9268 | 6 | 14 | 8 | 0.62 | - | - | no | Current |
| 270 | 0.7471206776409113 | -1.09931 | -23.5478 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 316 | 1.8816462000984255 | -1.05627 | -24.1642 | 4 | 14 | 0 | 0.00 | - | - | no | Open |
| 212 | 2.886404467202735 | -1.21041 | -25.7311 | 5 | 21 | 0 | 0.00 | - | - | no | Open |
| 366 | 3.3581943353758192 | -0.985005 | -21.6018 | 5 | 15 | 0 | 0.00 | - | - | no | Open |
| 264 | 5.09030891194505 | -1.02523 | -22.5298 | 4 | 16 | 0 | 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
-20.927kcal/mol
Ligand efficiency (LE)
-0.9099kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.030
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
300.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.75
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
9.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
59.45kcal/mol
Minimised FF energy
49.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
570.2Ų
Total solvent-accessible surface area of free ligand
BSA total
423.6Ų
Buried surface area upon binding
BSA apolar
400.8Ų
Hydrophobic contacts buried
BSA polar
22.8Ų
Polar contacts buried
Fraction buried
74.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
94.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3153.6Ų
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
4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1470.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)