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
45.2 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.84, Jaccard 0.73, H-bond role recall 0.57
Reason: 8 internal clashes, strain 45.2 kcal/mol
strain ΔE 45.2 kcal/mol
8 protein-contact clashes
8 intramolecular clashes
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.735 kcal/mol/HA)
✓ Good fit quality (FQ -7.23)
✓ Strong H-bond network (13 bonds)
✓ Deep burial (78% SASA buried)
✓ Lipophilic contacts well-matched (80%)
✗ Extreme strain energy (45.2 kcal/mol)
✗ Geometry warnings
✗ Many internal clashes (14)
Score
-23.532
kcal/mol
LE
-0.735
kcal/mol/HA
Fit Quality
-7.23
FQ (Leeson)
HAC
32
heavy atoms
MW
441
Da
LogP
4.21
cLogP
Interaction summary
HB 13
HY 8
PI 2
CLASH 8
⚠ Exposure 35%
Interaction summary
HB 13
HY 8
PI 2
CLASH 8
⚠ Exposure 35%
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
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20
Buried (contacted) 13
Exposed 7
LogP 4.21
H-bonds 13
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 5.550 | Score | -23.532 |
|---|---|---|---|
| Inter norm | -0.877 | Intra norm | 0.141 |
| Top1000 | no | Excluded | no |
| Contacts | 19 | H-bonds | 13 |
| Artifact reason | geometry warning; 14 clashes; 3 protein clashes; high strain Δ 45.2 | ||
| Residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
GLU274
GLY199
GLY236
GLY237
GLY276
HIS197
HIS333
LYS69
PRO113
PRO275
SER200
TYR331
TYR389
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1F3T | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA111
ALA67
ARG154
ARG277
ASP332
ASP88
CYS70
GLU274
GLY236
GLY237
GLY276
HIS197
LYS69
PHE238
PRO275
SER200
TYR278
TYR331
TYR389
| ||
| Current overlap | 16 | Native recall | 0.84 |
| Jaccard | 0.73 | RMSD | - |
| HB strict | 5 | Strict recall | 0.56 |
| HB same residue+role | 4 | HB role recall | 0.57 |
| HB same residue | 4 | HB residue recall | 0.57 |
Protein summary
411 residues
| Protein target | T13 | Atoms | 6340 |
|---|---|---|---|
| Residues | 411 | Chains | 1 |
| Residue summary | VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 362 | 2.3476546887015366 | -0.995808 | -27.7468 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 384 | 2.7281246211163923 | -0.744021 | -22.247 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 318 | 5.181102014289681 | -0.872482 | -28.6675 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 344 | 5.549944549103693 | -0.876698 | -23.5317 | 13 | 19 | 16 | 0.84 | 0.57 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-23.532kcal/mol
Ligand efficiency (LE)
-0.7354kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.232
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
32HA
Physicochemical properties
Molecular weight
441.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.21
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
45.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.03kcal/mol
Minimised FF energy
71.84kcal/mol
SASA & burial
✓ computed
SASA (unbound)
665.6Ų
Total solvent-accessible surface area of free ligand
BSA total
516.1Ų
Buried surface area upon binding
BSA apolar
413.1Ų
Hydrophobic contacts buried
BSA polar
103.0Ų
Polar contacts buried
Fraction buried
77.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
80.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2557.7Ų
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
3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1458.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)