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 but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
10.2 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 1.00, Jaccard 0.78, H-bond role recall 0.44
Reason: 9 internal 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 Medium
Ames Clear
DILI Risk
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.021 kcal/mol/HA)
✓ Good fit quality (FQ -9.15)
✓ Good H-bonds (4 bonds)
✓ Deep burial (81% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (10.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-24.500
kcal/mol
LE
-1.021
kcal/mol/HA
Fit Quality
-9.15
FQ (Leeson)
HAC
24
heavy atoms
MW
402
Da
LogP
4.42
cLogP
Final rank
1.7776
rank score
Inter norm
-1.071
normalised
Contacts
18
H-bonds 5
Interaction summary
HBD 1
HBA 3
HY 2
PI 4
CLASH 0
Interaction summary
HBD 1
HBA 3
HY 2
PI 4
CLASH 0
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
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: 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 | 14 | Native recall | 1.00 |
| Jaccard | 0.78 | RMSD | - |
| HB strict | 5 | Strict recall | 0.42 |
| HB same residue+role | 4 | HB role recall | 0.44 |
| HB same residue | 3 | HB residue recall | 0.38 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 0.13111952234188723 | -1.3806 | -31.136 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 30 | 0.7591190398503808 | -0.940797 | -16.8599 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 26 | 0.9544002616823256 | -1.29256 | -28.8045 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 19 | 1.1294901416468546 | -1.00522 | -19.339 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 12 | 1.7775808264988386 | -1.07097 | -24.5001 | 5 | 18 | 14 | 1.00 | 0.44 | - | no | Current |
| 23 | 2.9951677238743564 | -1.10745 | -23.6127 | 4 | 10 | 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
-24.500kcal/mol
Ligand efficiency (LE)
-1.0208kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-9.149
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
401.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.42
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
119.69kcal/mol
Minimised FF energy
109.46kcal/mol
SASA & burial
✓ computed
SASA (unbound)
543.7Ų
Total solvent-accessible surface area of free ligand
BSA total
440.1Ų
Buried surface area upon binding
BSA apolar
350.7Ų
Hydrophobic contacts buried
BSA polar
89.4Ų
Polar contacts buried
Fraction buried
80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2119.6Ų
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
814.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)