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
14.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.87, H-bond role recall 0.89
Reason: no major geometry red flags detected
1 protein-contact clashes
40% of hydrophobic surface appears solvent-exposed (2/5 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-1.872 kcal/mol/HA)
✓ Good fit quality (FQ -12.38)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (91% SASA buried)
✗ Moderate strain (14.9 kcal/mol)
✗ Geometry warnings
Score
-22.464
kcal/mol
LE
-1.872
kcal/mol/HA
Fit Quality
-12.38
FQ (Leeson)
HAC
12
heavy atoms
MW
171
Da
LogP
-1.46
cLogP
Final rank
1.1885
rank score
Inter norm
-2.009
normalised
Contacts
14
H-bonds 16
Interaction summary
HBD 2
HBA 9
HY 2
PI 2
CLASH 1
Interaction summary
HBD 2
HBA 9
HY 2
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 | 13 | Native recall | 0.93 |
| Jaccard | 0.87 | RMSD | - |
| HB strict | 9 | Strict recall | 0.75 |
| HB same residue+role | 8 | HB role recall | 0.89 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 402 | 1.1884861012854768 | -2.00931 | -22.4643 | 16 | 14 | 13 | 0.93 | 0.89 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-22.464kcal/mol
Ligand efficiency (LE)
-1.8720kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-12.384
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
12HA
Physicochemical properties
Molecular weight
171.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.46
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
24.50kcal/mol
Minimised FF energy
9.57kcal/mol
SASA & burial
✓ computed
SASA (unbound)
351.9Ų
Total solvent-accessible surface area of free ligand
BSA total
321.4Ų
Buried surface area upon binding
BSA apolar
156.9Ų
Hydrophobic contacts buried
BSA polar
164.4Ų
Polar contacts buried
Fraction buried
91.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
48.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1920.6Ų
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
736.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)