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
10.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.56, Jaccard 0.56, H-bond role recall 0.40
Reason: no major geometry red flags detected
1 protein-contact clashes
50% of hydrophobic surface appears solvent-exposed (11/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.828 kcal/mol/HA)
✓ Good fit quality (FQ -7.81)
✓ Good H-bonds (3 bonds)
✓ Deep burial (70% SASA buried)
✓ Lipophilic contacts well-matched (89%)
✗ Moderate strain (10.5 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (3)
✗ Internal clashes (9)
Score
-23.175
kcal/mol
LE
-0.828
kcal/mol/HA
Fit Quality
-7.81
FQ (Leeson)
HAC
28
heavy atoms
MW
374
Da
LogP
2.87
cLogP
Interaction summary
HB 3
HY 21
PI 2
CLASH 1
⚠ Exposure 50%
Interaction summary
HB 3
HY 21
PI 2
CLASH 1
⚠ Exposure 50%
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
Partial hydrophobic solvent exposure
50% of hydrophobic surface appears solvent-exposed (11/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22
Buried (contacted) 11
Exposed 11
LogP 2.87
H-bonds 3
Exposed fragments:
phenyl (4/5 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 0.776 | Score | -23.175 |
|---|---|---|---|
| Inter norm | -0.848 | Intra norm | 0.020 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 3 |
| Artifact reason | geometry warning; 9 clashes; 3 protein contact clashes | ||
| Residues |
ASN193
GLU192
GLY191
HIS144
HIS222
PHE189
PHE190
PHE74
VAL188
VAL221
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5OL0 | Contacts | 18 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN193
GLN220
GLU192
GLY191
HIS144
HIS222
ILE126
LEU194
LEU226
PHE189
PHE190
PHE199
PHE74
PRO223
THR71
VAL187
VAL188
VAL221
| ||
| Current overlap | 10 | Native recall | 0.56 |
| Jaccard | 0.56 | RMSD | - |
| HB strict | 2 | Strict recall | 0.40 |
| HB same residue+role | 2 | HB role recall | 0.40 |
| HB same residue | 2 | HB residue recall | 0.50 |
Protein summary
287 residues
| Protein target | T11 | Atoms | 4391 |
|---|---|---|---|
| Residues | 287 | Chains | 1 |
| Residue summary | LEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 191 | 0.7756359000722192 | -0.848156 | -23.1748 | 3 | 10 | 10 | 0.56 | 0.40 | - | no | Current |
| 239 | 2.1212380531769823 | -0.960196 | -18.3762 | 2 | 17 | 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
-23.175kcal/mol
Ligand efficiency (LE)
-0.8277kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.813
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
28HA
Physicochemical properties
Molecular weight
374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.87
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
10.45kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
1.57kcal/mol
Minimised FF energy
-8.88kcal/mol
SASA & burial
✓ computed
SASA (unbound)
657.2Ų
Total solvent-accessible surface area of free ligand
BSA total
461.6Ų
Buried surface area upon binding
BSA apolar
412.9Ų
Hydrophobic contacts buried
BSA polar
48.8Ų
Polar contacts buried
Fraction buried
70.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
89.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1982.1Ų
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
2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
975.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)