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 mixed
SASA done
Strain ΔE
13.6 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.54, Jaccard 0.37
Reason: no major geometry red flags detected
3 intramolecular 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 (-1.159 kcal/mol/HA)
✓ Good fit quality (FQ -9.50)
✓ Deep burial (73% SASA buried)
✗ Moderate strain (13.6 kcal/mol)
✗ Geometry warnings
Score
-22.021
kcal/mol
LE
-1.159
kcal/mol/HA
Fit Quality
-9.50
FQ (Leeson)
HAC
19
heavy atoms
MW
308
Da
LogP
3.86
cLogP
Final rank
0.6104
rank score
Inter norm
-1.171
normalised
Contacts
13
H-bonds 5
Interaction summary
HBD 1
HBA 1
PC 1
HY 7
PI 3
CLASH 0
Interaction summary
HBD 1
HBA 1
PC 1
HY 7
PI 3
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.
PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
No clash · clashes detected for this pose.
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 | 7 | Native recall | 0.54 |
| Jaccard | 0.37 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 666 | -0.8794313331773516 | -1.59413 | -29.1739 | 4 | 13 | 0 | 0.00 | - | - | no | Open |
| 661 | 0.41553730051275123 | -1.39667 | -25.7584 | 3 | 11 | 0 | 0.00 | - | - | no | Open |
| 663 | 0.6103829203165203 | -1.17145 | -22.0213 | 5 | 13 | 7 | 0.54 | - | - | no | Current |
| 663 | 1.2061701241431626 | -1.35954 | -25.9347 | 6 | 15 | 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
-22.021kcal/mol
Ligand efficiency (LE)
-1.1590kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.500
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)
13.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
24.44kcal/mol
Minimised FF energy
10.80kcal/mol
SASA & burial
✓ computed
SASA (unbound)
520.8Ų
Total solvent-accessible surface area of free ligand
BSA total
380.9Ų
Buried surface area upon binding
BSA apolar
199.4Ų
Hydrophobic contacts buried
BSA polar
181.5Ų
Polar contacts buried
Fraction buried
73.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
52.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2948.0Ų
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
1466.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)