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
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
26.8 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 0.68, Jaccard 0.52, H-bond role recall 0.20
Reason: 9 protein-contact clashes, 9 internal clashes
9 protein-contact clashes
9 intramolecular clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.554
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.380
ADMET + ECO + DL
ADMETscore (GDS)
0.295
absorption · distr. · metab.
DLscore
0.425
drug-likeness
P(SAFE)
0.09
GDS classification
ADMET alerts (in-silico)
hERG Medium
Ames Clear
DILI Low
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.981 kcal/mol/HA)
✓ Good fit quality (FQ -9.36)
✓ Good H-bonds (3 bonds)
✓ Deep burial (99% SASA buried)
✓ Lipophilic contacts well-matched (74%)
✗ High strain energy (26.8 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-28.433
kcal/mol
LE
-0.981
kcal/mol/HA
Fit Quality
-9.36
FQ (Leeson)
HAC
29
heavy atoms
MW
406
Da
LogP
3.74
cLogP
Final rank
3.4720
rank score
Inter norm
-1.117
normalised
Contacts
19
H-bonds 5
Interaction summary
HBA 3
HY 10
PI 4
CLASH 9
Interaction summary
HBA 3
HY 10
PI 4
CLASH 9
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 | 13 | Native recall | 0.68 |
| Jaccard | 0.52 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 3 | HB residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 127 | 3.127858519265289 | -0.653635 | -14.5608 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 122 | 3.471987782665667 | -1.11657 | -28.4331 | 5 | 19 | 13 | 0.68 | 0.20 | - | no | Current |
| 96 | 3.9466631181326814 | -1.13422 | -29.022 | 5 | 19 | 13 | 0.68 | 0.20 | - | no | Open |
| 137 | 4.20025134010485 | -0.854363 | -22.8507 | 10 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 70 | 5.716832078836834 | -0.961696 | -23.7608 | 9 | 20 | 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
-28.433kcal/mol
Ligand efficiency (LE)
-0.9805kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.359
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
29HA
Physicochemical properties
Molecular weight
406.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.74
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
47.52kcal/mol
Minimised FF energy
20.74kcal/mol
SASA & burial
✓ computed
SASA (unbound)
652.2Ų
Total solvent-accessible surface area of free ligand
BSA total
643.4Ų
Buried surface area upon binding
BSA apolar
477.6Ų
Hydrophobic contacts buried
BSA polar
165.8Ų
Polar contacts buried
Fraction buried
98.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
74.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1613.4Ų
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
922.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)