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 high
Native strong
SASA done
Strain ΔE
16.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.87, H-bond role recall 0.78
Reason: no major geometry red flags detected
2 protein-contact 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 (-1.459 kcal/mol/HA)
✓ Good fit quality (FQ -10.78)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ Moderate strain (16.3 kcal/mol)
✗ Geometry warnings
Score
-21.882
kcal/mol
LE
-1.459
kcal/mol/HA
Fit Quality
-10.78
FQ (Leeson)
HAC
15
heavy atoms
MW
205
Da
LogP
0.52
cLogP
Final rank
3.2238
rank score
Inter norm
-1.685
normalised
Contacts
14
H-bonds 11
Interaction summary
HBD 3
HBA 5
HY 3
PI 3
CLASH 2
Interaction summary
HBD 3
HBA 5
HY 3
PI 3
CLASH 2
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.
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 | 0.87 | RMSD | - |
| HB strict | 7 | Strict recall | 0.58 |
| HB same residue+role | 7 | HB role recall | 0.78 |
| HB same residue | 7 | HB residue recall | 0.88 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 366 | 2.1418080373737727 | -1.61284 | -20.6199 | 12 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 415 | 3.2238161633309947 | -1.68549 | -21.8819 | 11 | 14 | 13 | 0.93 | 0.78 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.882kcal/mol
Ligand efficiency (LE)
-1.4588kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.779
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
15HA
Physicochemical properties
Molecular weight
205.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.52
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
81.55kcal/mol
Minimised FF energy
65.29kcal/mol
SASA & burial
✓ computed
SASA (unbound)
401.5Ų
Total solvent-accessible surface area of free ligand
BSA total
356.1Ų
Buried surface area upon binding
BSA apolar
253.4Ų
Hydrophobic contacts buried
BSA polar
102.7Ų
Polar contacts buried
Fraction buried
88.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2026.4Ų
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
750.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)