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 medium
Native strong
SASA done
Strain ΔE
14.2 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.67
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
EcoTox / ADMET
In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low
Ames Alert
DILI Low
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.232 kcal/mol/HA)
✓ Good fit quality (FQ -10.31)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (89% SASA buried)
✓ Lipophilic contacts well-matched (66%)
✗ Moderate strain (14.2 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (8)
Score
-24.631
kcal/mol
LE
-1.232
kcal/mol/HA
Fit Quality
-10.31
FQ (Leeson)
HAC
20
heavy atoms
MW
286
Da
LogP
2.53
cLogP
Final rank
3.4418
rank score
Inter norm
-1.214
normalised
Contacts
15
H-bonds 15
Interaction summary
HBA 8
HY 4
PI 3
CLASH 5
Interaction summary
HBA 8
HY 4
PI 3
CLASH 5
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 | 12 | Native recall | 0.86 |
| Jaccard | 0.71 | RMSD | - |
| HB strict | 7 | Strict recall | 0.58 |
| HB same residue+role | 6 | HB role recall | 0.67 |
| HB same residue | 6 | HB residue recall | 0.75 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 163 | 3.441806184605696 | -1.21428 | -24.6306 | 15 | 15 | 12 | 0.86 | 0.67 | - | no | Current |
| 162 | 3.4493231258365276 | -1.21514 | -24.6459 | 15 | 15 | 12 | 0.86 | 0.67 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.631kcal/mol
Ligand efficiency (LE)
-1.2315kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.306
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
285.7Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.53
Lipinski: ≤ 5
Rotatable bonds
1
Conformational strain (MMFF94s)
Strain energy (ΔE)
14.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
46.11kcal/mol
Minimised FF energy
31.91kcal/mol
SASA & burial
✓ computed
SASA (unbound)
452.1Ų
Total solvent-accessible surface area of free ligand
BSA total
401.1Ų
Buried surface area upon binding
BSA apolar
265.0Ų
Hydrophobic contacts buried
BSA polar
136.1Ų
Polar contacts buried
Fraction buried
88.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2055.6Ų
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
738.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)