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
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
19.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.56
Reason: no major geometry red flags detected
4 protein-contact clashes
4 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
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.174 kcal/mol/HA)
✓ Good fit quality (FQ -9.62)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (73%)
✗ Moderate strain (19.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-22.302
kcal/mol
LE
-1.174
kcal/mol/HA
Fit Quality
-9.62
FQ (Leeson)
HAC
19
heavy atoms
MW
255
Da
LogP
1.28
cLogP
Final rank
2.2880
rank score
Inter norm
-1.263
normalised
Contacts
15
H-bonds 12
Interaction summary
HBA 7
HY 2
PI 3
CLASH 4
Interaction summary
HBA 7
HY 2
PI 3
CLASH 4
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
| 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 | 11 | Native recall | 0.79 |
| Jaccard | 0.61 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 170 | 2.2879631380238705 | -1.2627 | -22.3024 | 12 | 15 | 11 | 0.79 | 0.56 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.302kcal/mol
Ligand efficiency (LE)
-1.1738kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.621
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
19HA
Physicochemical properties
Molecular weight
255.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.28
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
19.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-0.51kcal/mol
Minimised FF energy
-20.27kcal/mol
SASA & burial
✓ computed
SASA (unbound)
473.3Ų
Total solvent-accessible surface area of free ligand
BSA total
420.3Ų
Buried surface area upon binding
BSA apolar
305.3Ų
Hydrophobic contacts buried
BSA polar
115.0Ų
Polar contacts buried
Fraction buried
88.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
72.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2098.1Ų
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
741.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)