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
21.5 kcal/mol
Protein clashes
3
Internal clashes
9
Native overlap
contact recall 0.67, Jaccard 0.58, H-bond role recall 0.00
Reason: 9 internal clashes
3 protein-contact clashes
9 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.756 kcal/mol/HA)
✓ Good fit quality (FQ -7.29)
✓ Deep burial (95% SASA buried)
✓ Lipophilic contacts well-matched (81%)
✗ High strain energy (21.5 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (9)
Score
-22.671
kcal/mol
LE
-0.756
kcal/mol/HA
Fit Quality
-7.29
FQ (Leeson)
HAC
30
heavy atoms
MW
418
Da
LogP
4.30
cLogP
Final rank
0.6818
rank score
Inter norm
-0.870
normalised
Contacts
17
H-bonds 2
Interaction summary
HBA 2
HY 10
PI 5
CLASH 0
Interaction summary
HBA 2
HY 10
PI 5
CLASH 0
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.
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 | 8RHT | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA34
ASP54
HIS182
ILE160
ILE47
LEU90
LEU97
MET55
NDP301
PHE233
PHE58
PHE94
PRO91
SER89
THR184
THR86
TRP49
TYR166
TYR57
VAL32
VAL33
| ||
| Current overlap | 14 | Native recall | 0.67 |
| Jaccard | 0.58 | 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
223 residues
| Protein target | T06 | Atoms | 3452 |
|---|---|---|---|
| Residues | 223 | Chains | 1 |
| Residue summary | ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74 | ||
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:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 501 | 0.6818248824134601 | -0.870183 | -22.6709 | 2 | 17 | 14 | 0.67 | 0.00 | - | no | Current |
| 505 | 1.1696575870053978 | -1.09557 | -32.502 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 515 | 1.9447900786079562 | -0.856086 | -20.8782 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 526 | 2.18086980307911 | -0.986616 | -23.3532 | 3 | 18 | 1 | 0.05 | 0.00 | - | no | Open |
| 498 | 4.110887622816772 | -1.00704 | -25.3241 | 14 | 17 | 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
-22.671kcal/mol
Ligand efficiency (LE)
-0.7557kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.290
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
417.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.30
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
98.74kcal/mol
Minimised FF energy
77.22kcal/mol
SASA & burial
✓ computed
SASA (unbound)
694.1Ų
Total solvent-accessible surface area of free ligand
BSA total
658.1Ų
Buried surface area upon binding
BSA apolar
530.7Ų
Hydrophobic contacts buried
BSA polar
127.3Ų
Polar contacts buried
Fraction buried
94.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1779.8Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
589.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)