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
17.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.76
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.773 kcal/mol/HA)
✓ Good fit quality (FQ -7.46)
✓ Strong H-bond network (6 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (90%)
✗ Moderate strain (17.7 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-23.206
kcal/mol
LE
-0.773
kcal/mol/HA
Fit Quality
-7.46
FQ (Leeson)
HAC
30
heavy atoms
MW
527
Da
LogP
6.33
cLogP
Interaction summary
HB 6
HY 20
PI 0
CLASH 1
Interaction summary
HB 6
HY 20
PI 0
CLASH 1
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
No pi · π–π interactions detected for this pose.
HY · Hydrophobic contacts
CLASH · Clashes
| Final rank | 3.647 | Score | -23.206 |
|---|---|---|---|
| Inter norm | -0.838 | Intra norm | 0.065 |
| Top1000 | no | Excluded | no |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | geometry warning; 9 clashes; 3 protein clashes | ||
| Residues |
ALA209
ALA90
ARG74
ASN208
ASP71
GLY214
GLY215
GLY85
LEU73
LYS211
LYS89
MET70
PHE83
PRO212
PRO213
TYR69
VAL88
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFF | Contacts | 13 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA209
ARG74
ASN208
GLY214
GLY215
GLY85
LEU73
LYS211
MET70
PHE83
PRO212
PRO213
VAL88
| ||
| Current overlap | 13 | Native recall | 1.00 |
| Jaccard | 0.76 | RMSD | - |
| HB strict | 0 | Strict recall | - |
| HB same residue+role | 0 | HB role recall | - |
| HB same residue | 0 | HB residue recall | - |
Protein summary
489 residues
| Protein target | T15 | Atoms | 7420 |
|---|---|---|---|
| Residues | 489 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 670 | 0.525452057697768 | -0.801607 | -21.9446 | 5 | 13 | 0 | 0.00 | - | - | no | Open |
| 671 | 1.2452403104088678 | -0.91337 | -24.4708 | 6 | 21 | 0 | 0.00 | - | - | no | Open |
| 671 | 1.654222623131364 | -0.918624 | -25.248 | 2 | 20 | 0 | 0.00 | - | - | no | Open |
| 676 | 1.6805072898158524 | -0.957408 | -25.1533 | 5 | 20 | 0 | 0.00 | - | - | no | Open |
| 673 | 1.9779781356169357 | -0.870975 | -24.7896 | 2 | 19 | 0 | 0.00 | - | - | no | Open |
| 673 | 3.3230474842728452 | -0.81709 | -21.836 | 6 | 15 | 0 | 0.00 | - | - | no | Open |
| 675 | 3.6470904213179978 | -0.838203 | -23.206 | 6 | 17 | 13 | 1.00 | - | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.206kcal/mol
Ligand efficiency (LE)
-0.7735kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.462
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
30HA
Physicochemical properties
Molecular weight
527.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
6.33
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
17.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
53.93kcal/mol
Minimised FF energy
36.24kcal/mol
SASA & burial
✓ computed
SASA (unbound)
671.1Ų
Total solvent-accessible surface area of free ligand
BSA total
520.2Ų
Buried surface area upon binding
BSA apolar
466.8Ų
Hydrophobic contacts buried
BSA polar
53.4Ų
Polar contacts buried
Fraction buried
77.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-3061.5Ų
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
4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1560.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)