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 strong
SASA done
Strain ΔE
13.8 kcal/mol
Protein clashes
0
Internal clashes
4
Native overlap
contact recall 0.75, Jaccard 0.50, H-bond role recall 1.00
Reason: no major geometry red flags detected
4 intramolecular 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 (-1.201 kcal/mol/HA)
✓ Good fit quality (FQ -9.14)
✓ Good H-bonds (5 bonds)
✓ Good burial (60% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Moderate strain (13.8 kcal/mol)
✗ Geometry warnings
Score
-19.216
kcal/mol
LE
-1.201
kcal/mol/HA
Fit Quality
-9.14
FQ (Leeson)
HAC
16
heavy atoms
MW
222
Da
LogP
-0.19
cLogP
Final rank
1.3353
rank score
Inter norm
-1.264
normalised
Contacts
10
H-bonds 5
Interaction summary
HBD 3
HBA 2
HY 1
PI 2
CLASH 0
Interaction summary
HBD 3
HBA 2
HY 1
PI 2
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.
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: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 6 | Native recall | 0.75 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 1 | Strict recall | 0.50 |
| HB same residue+role | 1 | HB role recall | 1.00 |
| HB same residue | 1 | HB residue recall | 1.00 |
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | 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:264; 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 240 | -0.9575213856046881 | -1.92853 | -27.7645 | 4 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 275 | 1.3353371102338811 | -1.26392 | -19.2163 | 5 | 10 | 6 | 0.75 | 1.00 | - | no | Current |
| 219 | 1.8619677573339846 | -1.71071 | -27.1737 | 9 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 224 | 2.208227771750752 | -1.42154 | -21.5833 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 217 | 2.539177750072255 | -1.51499 | -21.7052 | 10 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 208 | 2.9554619952564956 | -2.11338 | -31.6674 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 164 | 3.5204397139105086 | -1.77214 | -26.8263 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 361 | 3.5327696926214855 | -1.50218 | -21.5641 | 7 | 12 | 0 | 0.00 | 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
-19.216kcal/mol
Ligand efficiency (LE)
-1.2010kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.142
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
16HA
Physicochemical properties
Molecular weight
222.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.19
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.93kcal/mol
Minimised FF energy
29.16kcal/mol
SASA & burial
✓ computed
SASA (unbound)
425.4Ų
Total solvent-accessible surface area of free ligand
BSA total
257.6Ų
Buried surface area upon binding
BSA apolar
180.8Ų
Hydrophobic contacts buried
BSA polar
76.8Ų
Polar contacts buried
Fraction buried
60.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
70.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2890.0Ų
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
4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1477.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)