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
Reject
SASA cached
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA done
Strain ΔE
46.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.89
Reason: strain 46.4 kcal/mol
strain ΔE 46.4 kcal/mol
1 protein-contact clashes
63% of hydrophobic surface is solvent-exposed (17/27 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
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 High
Ames Clear
DILI Risk
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.874 kcal/mol/HA)
✓ Good fit quality (FQ -8.88)
✓ Strong H-bond network (10 bonds)
✓ Deep burial (72% SASA buried)
✓ Lipophilic contacts well-matched (70%)
✗ Extreme strain energy (46.4 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (12)
Score
-31.463
kcal/mol
LE
-0.874
kcal/mol/HA
Fit Quality
-8.88
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
4.53
cLogP
Final rank
4.2703
rank score
Inter norm
-0.837
normalised
Contacts
18
H-bonds 13
Interaction summary
HBD 1
HBA 9
HY 3
PI 2
CLASH 1
Interaction summary
HBD 1
HBA 9
HY 3
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.
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 | 0.68 | 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 633 | 1.4534645373380197 | -0.793879 | -27.516 | 3 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 122 | 2.3901037565977243 | -0.85542 | -26.1748 | 3 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 643 | 4.27025805099335 | -0.83732 | -31.4633 | 13 | 18 | 13 | 0.93 | 0.89 | - | no | Current |
| 631 | 4.719625321008581 | -0.786061 | -29.5404 | 10 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 92 | 4.968528210764631 | -0.725531 | -27.5939 | 14 | 17 | 13 | 0.93 | 0.89 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-31.463kcal/mol
Ligand efficiency (LE)
-0.8740kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.883
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
36HA
Physicochemical properties
Molecular weight
498.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.53
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
162.89kcal/mol
Minimised FF energy
116.47kcal/mol
SASA & burial
✓ computed
SASA (unbound)
717.2Ų
Total solvent-accessible surface area of free ligand
BSA total
515.1Ų
Buried surface area upon binding
BSA apolar
359.7Ų
Hydrophobic contacts buried
BSA polar
155.4Ų
Polar contacts buried
Fraction buried
71.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
69.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2263.7Ų
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
760.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)