Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry high
Native mixed
SASA done
Strain ΔE
12.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.54, Jaccard 0.37
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 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 (-1.138 kcal/mol/HA)
✓ Good fit quality (FQ -9.12)
✓ Good H-bonds (4 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (88%)
✗ Moderate strain (12.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-20.480
kcal/mol
LE
-1.138
kcal/mol/HA
Fit Quality
-9.12
FQ (Leeson)
HAC
18
heavy atoms
MW
256
Da
LogP
0.89
cLogP
Final rank
2.2737
rank score
Inter norm
-1.300
normalised
Contacts
13
H-bonds 5
Interaction summary
HBD 3
HBA 1
HY 6
PI 0
CLASH 1
Interaction summary
HBD 3
HBA 1
HY 6
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 596 | 2.2737403669232106 | -1.2995 | -20.4799 | 5 | 13 | 7 | 0.54 | - | - | no | Current |
| 595 | 2.713790492829669 | -1.29489 | -23.3526 | 6 | 11 | 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
-20.480kcal/mol
Ligand efficiency (LE)
-1.1378kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.118
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
18HA
Physicochemical properties
Molecular weight
256.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.89
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
12.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-69.00kcal/mol
Minimised FF energy
-81.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
510.7Ų
Total solvent-accessible surface area of free ligand
BSA total
373.8Ų
Buried surface area upon binding
BSA apolar
327.0Ų
Hydrophobic contacts buried
BSA polar
46.8Ų
Polar contacts buried
Fraction buried
73.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
87.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3080.1Ų
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
1432.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)