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
18.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.52, Jaccard 0.44, H-bond role recall 0.67
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.408 kcal/mol/HA)
✓ Good fit quality (FQ -11.01)
✓ Strong H-bond network (9 bonds)
✓ Deep burial (90% SASA buried)
✓ Lipophilic contacts well-matched (82%)
✗ Moderate strain (18.4 kcal/mol)
✗ Geometry warnings
Score
-23.939
kcal/mol
LE
-1.408
kcal/mol/HA
Fit Quality
-11.01
FQ (Leeson)
HAC
17
heavy atoms
MW
235
Da
LogP
-0.33
cLogP
Interaction summary
HB 9
HY 20
PI 2
CLASH 1
Interaction summary
HB 9
HY 20
PI 2
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 0.878 | Score | -23.939 |
|---|---|---|---|
| Inter norm | -1.653 | Intra norm | 0.245 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 9 |
| Artifact reason | geometry warning; 3 clashes; 1 protein clash; 1 cofactor-context clash | ||
| Residues |
NDP301
ALA32
ARG48
ASP52
GLY157
ILE182
ILE45
MET53
PHE56
TRP47
TYR162
VAL156
VAL30
VAL31
VAL49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 3CL9 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
NDP301
ALA32
ARG97
ASP52
GLY157
ILE45
LEU94
LYS57
MET53
PHE55
PHE56
PHE91
PRO88
SER86
THR180
THR83
TYR162
VAL156
VAL30
VAL31
VAL87
| ||
| Current overlap | 11 | Native recall | 0.52 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 3 | Strict recall | 0.43 |
| HB same residue+role | 4 | HB role recall | 0.67 |
| HB same residue | 4 | HB residue recall | 0.67 |
Protein summary
511 residues
| Protein target | T09 | Atoms | 8170 |
|---|---|---|---|
| Residues | 511 | Chains | 2 |
| Residue summary | LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NDP301
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 223 | -0.9754431735797291 | -1.90731 | -28.0856 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 239 | 0.3591957852715024 | -1.85909 | -27.0217 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 193 | 0.8776894841038055 | -1.65348 | -23.9391 | 9 | 15 | 11 | 0.52 | 0.67 | - | no | Current |
| 267 | 1.8122154727434479 | -1.715 | -26.7391 | 9 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 199 | 3.3999241799255477 | -1.85546 | -29.6982 | 13 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 270 | 3.545440099450609 | -1.12148 | -17.6237 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 248 | 3.607817294976168 | -1.32219 | -24.4615 | 9 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 355 | 4.0808226831180825 | -1.49117 | -23.0442 | 7 | 12 | 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
-23.939kcal/mol
Ligand efficiency (LE)
-1.4082kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.012
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
17HA
Physicochemical properties
Molecular weight
235.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-0.33
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
13.37kcal/mol
Minimised FF energy
-5.06kcal/mol
SASA & burial
✓ computed
SASA (unbound)
471.5Ų
Total solvent-accessible surface area of free ligand
BSA total
426.0Ų
Buried surface area upon binding
BSA apolar
349.2Ų
Hydrophobic contacts buried
BSA polar
76.7Ų
Polar contacts buried
Fraction buried
90.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
82.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3118.6Ų
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
4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1676.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)