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 high
Native strong
SASA done
Strain ΔE
21.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.33
Reason: no major geometry red flags detected
1 protein-contact clashes
41% of hydrophobic surface appears solvent-exposed (12/29 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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.
vB — Very bioaccumulative (BCF>5000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Risk
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.847 kcal/mol/HA)
✓ Good fit quality (FQ -8.48)
✓ Good H-bonds (3 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ High strain energy (21.6 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (11)
Score
-28.804
kcal/mol
LE
-0.847
kcal/mol/HA
Fit Quality
-8.48
FQ (Leeson)
HAC
34
heavy atoms
MW
471
Da
LogP
6.57
cLogP
Final rank
2.0451
rank score
Inter norm
-0.803
normalised
Contacts
17
H-bonds 6
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
Interaction summary
HBD 1
HBA 2
HY 3
PI 0
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
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 | 14 | Native recall | 1.00 |
| Jaccard | 0.82 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 192 | 2.0451238094750295 | -0.802903 | -28.804 | 6 | 17 | 14 | 1.00 | 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
-28.804kcal/mol
Ligand efficiency (LE)
-0.8472kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.477
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
34HA
Physicochemical properties
Molecular weight
470.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.57
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
21.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
93.16kcal/mol
Minimised FF energy
71.59kcal/mol
SASA & burial
✓ computed
SASA (unbound)
720.8Ų
Total solvent-accessible surface area of free ligand
BSA total
507.5Ų
Buried surface area upon binding
BSA apolar
454.2Ų
Hydrophobic contacts buried
BSA polar
53.3Ų
Polar contacts buried
Fraction buried
70.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2325.9Ų
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
806.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)