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 mixed
SASA done
Strain ΔE
17.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.52, Jaccard 0.44, H-bond role recall 0.00
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.955 kcal/mol/HA)
✓ Good fit quality (FQ -8.80)
✓ Deep burial (87% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Moderate strain (17.9 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-24.832
kcal/mol
LE
-0.955
kcal/mol/HA
Fit Quality
-8.80
FQ (Leeson)
HAC
26
heavy atoms
MW
403
Da
LogP
4.87
cLogP
Interaction summary
HB 2
HY 24
PI 2
CLASH 2
Interaction summary
HB 2
HY 24
PI 2
CLASH 2
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 | 2.004 | Score | -24.832 |
|---|---|---|---|
| Inter norm | -1.008 | Intra norm | 0.053 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 2 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash | ||
| Residues |
NDP301
ALA32
ARG48
ASP52
ILE45
MET53
PHE55
PHE56
SER44
THR180
TRP47
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 | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 411 | 1.605795869295205 | -1.21756 | -29.1572 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 450 | 2.0035528962465103 | -1.00802 | -24.8319 | 2 | 15 | 11 | 0.52 | 0.00 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-24.832kcal/mol
Ligand efficiency (LE)
-0.9551kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.799
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
403.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.87
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
114.44kcal/mol
Minimised FF energy
96.54kcal/mol
SASA & burial
✓ computed
SASA (unbound)
639.3Ų
Total solvent-accessible surface area of free ligand
BSA total
554.5Ų
Buried surface area upon binding
BSA apolar
442.4Ų
Hydrophobic contacts buried
BSA polar
112.0Ų
Polar contacts buried
Fraction buried
86.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
79.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3224.4Ų
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
1731.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)