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
13.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.105 kcal/mol/HA)
✓ Good fit quality (FQ -10.18)
✓ Good H-bonds (4 bonds)
✓ Deep burial (79% SASA buried)
✓ Lipophilic contacts well-matched (92%)
✗ Moderate strain (13.5 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-28.721
kcal/mol
LE
-1.105
kcal/mol/HA
Fit Quality
-10.18
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
5.40
cLogP
Final rank
1.5263
rank score
Inter norm
-1.021
normalised
Contacts
15
H-bonds 6
Interaction summary
HBD 1
HBA 3
HY 3
PI 1
CLASH 1
Interaction summary
HBD 1
HBA 3
HY 3
PI 1
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 | 0.81 | RMSD | - |
| HB strict | 3 | Strict recall | 0.25 |
| HB same residue+role | 3 | HB role recall | 0.33 |
| HB same residue | 4 | HB residue recall | 0.50 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 556 | 1.5262521228521062 | -1.02063 | -28.7215 | 6 | 15 | 13 | 0.93 | 0.33 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.721kcal/mol
Ligand efficiency (LE)
-1.1047kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.178
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
349.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
5.40
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
13.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.75kcal/mol
Minimised FF energy
76.25kcal/mol
SASA & burial
✓ computed
SASA (unbound)
588.0Ų
Total solvent-accessible surface area of free ligand
BSA total
464.8Ų
Buried surface area upon binding
BSA apolar
427.0Ų
Hydrophobic contacts buried
BSA polar
37.8Ų
Polar contacts buried
Fraction buried
79.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
91.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2260.4Ų
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
757.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)