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
31.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.56
Reason: no major geometry red flags detected
1 protein-contact clashes
60% of hydrophobic surface is solvent-exposed (15/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
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
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.800 kcal/mol/HA)
✓ Good fit quality (FQ -7.94)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (73% SASA buried)
✓ Lipophilic contacts well-matched (86%)
✗ Very high strain energy (31.3 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (10)
Score
-26.395
kcal/mol
LE
-0.800
kcal/mol/HA
Fit Quality
-7.94
FQ (Leeson)
HAC
33
heavy atoms
MW
444
Da
LogP
1.91
cLogP
Final rank
3.5217
rank score
Inter norm
-0.810
normalised
Contacts
18
H-bonds 12
Interaction summary
HBA 7
HY 3
PI 3
CLASH 1
Interaction summary
HBA 7
HY 3
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 | 3K7O | Contacts | 14 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG137
ARG141
ASN103
HIS102
HIS138
ASP10
CYS69
GLY70
GLY74
HIS11
ILE73
PRO12
SER71
TYR46
| ||
| Current overlap | 13 | Native recall | 0.93 |
| Jaccard | 0.68 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 5 | HB role recall | 0.56 |
| HB same residue | 5 | HB residue recall | 0.62 |
Protein summary
305 residues
| Protein target | T21 | Atoms | 4646 |
|---|---|---|---|
| Residues | 305 | Chains | 2 |
| Residue summary | ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 124 | 2.0144108354324066 | -0.687857 | -22.4649 | 2 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 159 | 2.9075038331576377 | -0.919278 | -28.6542 | 4 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 112 | 3.521664373030953 | -0.809606 | -26.3949 | 12 | 18 | 13 | 0.93 | 0.56 | - | no | Current |
| 106 | 5.9470200544350105 | -0.860551 | -23.0065 | 12 | 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
-26.395kcal/mol
Ligand efficiency (LE)
-0.7998kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.936
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
443.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.91
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
31.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
15.55kcal/mol
Minimised FF energy
-15.73kcal/mol
SASA & burial
✓ computed
SASA (unbound)
747.7Ų
Total solvent-accessible surface area of free ligand
BSA total
544.4Ų
Buried surface area upon binding
BSA apolar
469.5Ų
Hydrophobic contacts buried
BSA polar
74.9Ų
Polar contacts buried
Fraction buried
72.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
86.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2418.4Ų
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
2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
736.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)