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 high
Native strong
SASA done
Strain ΔE
28.6 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.41, H-bond role recall 0.80
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.518 kcal/mol/HA)
✓ Good fit quality (FQ -12.44)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (95% SASA buried)
✓ Lipophilic contacts well-matched (83%)
✗ High strain energy (28.6 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (6)
Score
-28.839
kcal/mol
LE
-1.518
kcal/mol/HA
Fit Quality
-12.44
FQ (Leeson)
HAC
19
heavy atoms
MW
279
Da
LogP
2.90
cLogP
Final rank
-0.4631
rank score
Inter norm
-1.796
normalised
Contacts
12
H-bonds 13
Interaction summary
HBD 5
HBA 1
HY 6
PI 4
CLASH 2
Interaction summary
HBD 5
HBA 1
HY 6
PI 4
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.
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 | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 9 | Native recall | 0.47 |
| Jaccard | 0.41 | RMSD | - |
| HB strict | 4 | Strict recall | 0.67 |
| HB same residue+role | 4 | HB role recall | 0.80 |
| HB same residue | 4 | HB residue recall | 0.80 |
Protein summary
258 residues
| Protein target | T08 | Atoms | 3881 |
|---|---|---|---|
| Residues | 258 | Chains | 2 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
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:NAP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 384 | -0.4631075654822114 | -1.79613 | -28.8386 | 13 | 12 | 9 | 0.47 | 0.80 | - | no | Current |
| 349 | -0.4044800159095025 | -2.09147 | -32.786 | 13 | 11 | 8 | 0.42 | 0.80 | - | no | Open |
| 462 | 1.9117986893836072 | -1.36652 | -20.6775 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 434 | 2.784922075947008 | -1.20883 | -10.6357 | 9 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 404 | 3.0222405991617607 | -1.11219 | -14.7248 | 10 | 13 | 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
-28.839kcal/mol
Ligand efficiency (LE)
-1.5178kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.441
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
278.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.90
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
28.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
87.86kcal/mol
Minimised FF energy
59.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
498.2Ų
Total solvent-accessible surface area of free ligand
BSA total
475.1Ų
Buried surface area upon binding
BSA apolar
393.9Ų
Hydrophobic contacts buried
BSA polar
81.2Ų
Polar contacts buried
Fraction buried
95.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1531.2Ų
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
2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
934.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)