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
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
32.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.74, Jaccard 0.61, H-bond role recall 0.43
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
GDS: SAFE
UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.377
ADMET + ECO + DL
ADMETscore (GDS)
0.366
absorption · distr. · metab.
DLscore
0.454
drug-likeness
P(SAFE)
0.61
GDS classification
ADMET alerts (in-silico)
hERG High
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.321 kcal/mol/HA)
✓ Good fit quality (FQ -12.74)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (72%)
✗ Very high strain energy (32.1 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-39.635
kcal/mol
LE
-1.321
kcal/mol/HA
Fit Quality
-12.74
FQ (Leeson)
HAC
30
heavy atoms
MW
463
Da
LogP
4.14
cLogP
Final rank
3.1282
rank score
Inter norm
-1.036
normalised
Contacts
18
H-bonds 9
Interaction summary
HBD 1
HBA 6
HY 5
PI 3
CLASH 1
Interaction summary
HBD 1
HBA 6
HY 5
PI 3
CLASH 1
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
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 14 | Native recall | 0.74 |
| Jaccard | 0.61 | RMSD | - |
| HB strict | 4 | Strict recall | 0.44 |
| HB same residue+role | 3 | HB role recall | 0.43 |
| HB same residue | 3 | HB residue recall | 0.43 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 595 | 2.051095497638431 | -0.946505 | -27.1903 | 4 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 588 | 2.6657532768308347 | -0.918388 | -31.1319 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 612 | 2.858796708684492 | -1.07663 | -26.3753 | 10 | 21 | 0 | 0.00 | 0.00 | - | no | Open |
| 601 | 3.128162779798193 | -1.03616 | -39.6354 | 9 | 18 | 14 | 0.74 | 0.43 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-39.635kcal/mol
Ligand efficiency (LE)
-1.3212kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.745
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
463.0Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.14
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-15.23kcal/mol
Minimised FF energy
-47.35kcal/mol
SASA & burial
✓ computed
SASA (unbound)
710.1Ų
Total solvent-accessible surface area of free ligand
BSA total
558.5Ų
Buried surface area upon binding
BSA apolar
404.6Ų
Hydrophobic contacts buried
BSA polar
154.0Ų
Polar contacts buried
Fraction buried
78.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2625.1Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1375.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)