Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
SASA cached
Promising and worth follow-up
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
16.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.64
Reason: no major geometry red flags detected
3 protein-contact clashes
3 intramolecular clashes
50% of hydrophobic surface appears solvent-exposed (7/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.328 kcal/mol/HA)
✓ Good fit quality (FQ -11.11)
✓ Strong H-bond network (14 bonds)
✓ Deep burial (82% SASA buried)
✓ Lipophilic contacts well-matched (68%)
✗ Moderate strain (16.3 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (6)
Score
-26.552
kcal/mol
LE
-1.328
kcal/mol/HA
Fit Quality
-11.11
FQ (Leeson)
HAC
20
heavy atoms
MW
291
Da
LogP
2.05
cLogP
Interaction summary
HB 14
HY 3
PI 1
CLASH 3
⚠ Exposure 50%
Interaction summary
HB 14
HY 3
PI 1
CLASH 3
⚠ 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 (7/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 14
Buried (contacted) 7
Exposed 7
LogP 2.05
H-bonds 14
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 3.755 | Score | -26.552 |
|---|---|---|---|
| Inter norm | -1.425 | Intra norm | 0.098 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 14 |
| Artifact reason | geometry warning; 6 clashes; 3 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
LEU101
SER46
THR74
TYR49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 15 | Native recall | 0.88 |
| Jaccard | 0.83 | RMSD | - |
| HB strict | 8 | Strict recall | 0.62 |
| HB same residue+role | 7 | HB role recall | 0.64 |
| HB same residue | 8 | HB residue recall | 0.73 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 529 | 3.754805699767959 | -1.4255 | -26.5516 | 14 | 16 | 15 | 0.88 | 0.64 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-26.552kcal/mol
Ligand efficiency (LE)
-1.3276kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-11.109
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
20HA
Physicochemical properties
Molecular weight
291.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.05
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
16.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
42.03kcal/mol
Minimised FF energy
25.70kcal/mol
SASA & burial
✓ computed
SASA (unbound)
518.4Ų
Total solvent-accessible surface area of free ligand
BSA total
426.7Ų
Buried surface area upon binding
BSA apolar
292.3Ų
Hydrophobic contacts buried
BSA polar
134.4Ų
Polar contacts buried
Fraction buried
82.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
68.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2144.1Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
657.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)