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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
44.5 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.81, Jaccard 0.71, H-bond role recall 0.25
Reason: 7 internal clashes, strain 44.5 kcal/mol
strain ΔE 44.5 kcal/mol
7 protein-contact clashes
7 intramolecular clashes
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
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.706 kcal/mol/HA)
✓ Good fit quality (FQ -6.88)
✓ Deep burial (96% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Extreme strain energy (44.5 kcal/mol)
✗ No H-bonds detected
✗ Geometry warnings
✗ Protein-contact clashes (7)
✗ Many internal clashes (15)
Score
-21.896
kcal/mol
LE
-0.706
kcal/mol/HA
Fit Quality
-6.88
FQ (Leeson)
HAC
31
heavy atoms
MW
442
Da
LogP
1.54
cLogP
Final rank
2.0201
rank score
Inter norm
-0.727
normalised
Contacts
20
H-bonds 1
Interaction summary
HB 0
HY 11
PI 3
CLASH 7
Interaction summary
HB 0
HY 11
PI 3
CLASH 7
HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.
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 | 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 | 17 | Native recall | 0.81 |
| Jaccard | 0.71 | RMSD | - |
| HB strict | 1 | Strict recall | 0.20 |
| HB same residue+role | 1 | HB role recall | 0.25 |
| HB same residue | 1 | HB residue recall | 0.25 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 93 | 2.0200869015765606 | -0.726748 | -21.8962 | 1 | 20 | 17 | 0.81 | 0.25 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.896kcal/mol
Ligand efficiency (LE)
-0.7063kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.881
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
31HA
Physicochemical properties
Molecular weight
441.9Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.54
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
44.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
68.14kcal/mol
Minimised FF energy
23.68kcal/mol
SASA & burial
✓ computed
SASA (unbound)
702.7Ų
Total solvent-accessible surface area of free ligand
BSA total
677.0Ų
Buried surface area upon binding
BSA apolar
581.9Ų
Hydrophobic contacts buried
BSA polar
95.1Ų
Polar contacts buried
Fraction buried
96.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1824.2Ų
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
1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
591.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)