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
46.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.89
Reason: strain 46.6 kcal/mol
strain ΔE 46.6 kcal/mol
1 protein-contact clashes
EcoTox / ADMET
GDS: UNSAFE
UL GreenDrugScore ML model
ECOscore
0.957
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.611
ADMET + ECO + DL
ADMETscore (GDS)
0.600
absorption · distr. · metab.
DLscore
0.424
drug-likeness
P(SAFE)
0.15
GDS classification
ADMET alerts (in-silico)
hERG Low
Ames Clear
DILI Low
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.855 kcal/mol/HA)
✓ Good fit quality (FQ -7.77)
✓ Strong H-bond network (8 bonds)
✓ Deep burial (83% SASA buried)
✓ Lipophilic contacts well-matched (65%)
✗ Extreme strain energy (46.6 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-21.366
kcal/mol
LE
-0.855
kcal/mol/HA
Fit Quality
-7.77
FQ (Leeson)
HAC
25
heavy atoms
MW
385
Da
LogP
0.43
cLogP
Final rank
2.7740
rank score
Inter norm
-0.959
normalised
Contacts
17
H-bonds 14
Interaction summary
HBA 8
HY 3
PI 2
CLASH 1
Interaction summary
HBA 8
HY 3
PI 2
CLASH 1
HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.
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 | 14 | Native recall | 1.00 |
| Jaccard | 0.82 | RMSD | - |
| HB strict | 10 | Strict recall | 0.83 |
| 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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 375 | 1.7883032949704745 | -0.931297 | -22.3849 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 302 | 2.7740011934715687 | -0.958639 | -21.3663 | 14 | 17 | 14 | 1.00 | 0.89 | - | no | Current |
| 279 | 3.135604441738092 | -0.97224 | -22.8135 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 337 | 3.1940462813744754 | -1.16898 | -27.9108 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 301 | 3.2277571789663244 | -0.958142 | -22.2423 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 257 | 3.4471521014550963 | -1.04949 | -25.8441 | 13 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 246 | 4.835679686241252 | -1.29388 | -29.8786 | 15 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-21.366kcal/mol
Ligand efficiency (LE)
-0.8547kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.770
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
385.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
0.43
Lipinski: ≤ 5
Rotatable bonds
8
Conformational strain (MMFF94s)
Strain energy (ΔE)
46.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
10.78kcal/mol
Minimised FF energy
-35.85kcal/mol
SASA & burial
✓ computed
SASA (unbound)
564.3Ų
Total solvent-accessible surface area of free ligand
BSA total
468.0Ų
Buried surface area upon binding
BSA apolar
305.7Ų
Hydrophobic contacts buried
BSA polar
162.3Ų
Polar contacts buried
Fraction buried
82.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
65.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2077.5Ų
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
747.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)