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
16.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.55, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
56% of hydrophobic surface appears solvent-exposed (10/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-0.824 kcal/mol/HA)
✓ Good fit quality (FQ -7.27)
✓ Good H-bonds (3 bonds)
✓ Good burial (52% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Moderate strain (16.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
Score
-18.951
kcal/mol
LE
-0.824
kcal/mol/HA
Fit Quality
-7.27
FQ (Leeson)
HAC
23
heavy atoms
MW
310
Da
LogP
1.57
cLogP
Final rank
1.4927
rank score
Inter norm
-0.900
normalised
Contacts
9
H-bonds 3
Interaction summary
HBD 1
HBA 2
HY 3
PI 1
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 3
PI 1
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
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 | 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 | 0.55 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 123 | 0.10592004599192299 | -1.04822 | -24.1621 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 99 | 1.288652952551071 | -1.1661 | -23.8854 | 7 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 107 | 1.412855325087305 | -1.07972 | -22.0499 | 6 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 162 | 1.4926657424115972 | -0.90001 | -18.9506 | 3 | 9 | 6 | 0.75 | 0.00 | - | no | Current |
| 137 | 1.5191068721501768 | -0.899115 | -16.4714 | 7 | 14 | 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
-18.951kcal/mol
Ligand efficiency (LE)
-0.8239kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.272
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
23HA
Physicochemical properties
Molecular weight
310.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.57
Lipinski: ≤ 5
Rotatable bonds
3
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
33.27kcal/mol
Minimised FF energy
16.79kcal/mol
SASA & burial
✓ computed
SASA (unbound)
579.5Ų
Total solvent-accessible surface area of free ligand
BSA total
304.4Ų
Buried surface area upon binding
BSA apolar
274.6Ų
Hydrophobic contacts buried
BSA polar
29.8Ų
Polar contacts buried
Fraction buried
52.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
90.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3108.6Ų
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
4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1502.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)