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 high
Native mixed
SASA done
Strain ΔE
18.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.39, H-bond role recall 0.20
Reason: no major geometry red flags detected
2 protein-contact clashes
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Promising
Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.703 kcal/mol/HA)
✓ Good fit quality (FQ -6.30)
✓ Strong H-bond network (7 bonds)
✓ Deep burial (75% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ Moderate strain (18.4 kcal/mol)
✗ Geometry warnings
✗ Minor protein-contact clashes (4)
✗ Internal clashes (9)
Score
-16.860
kcal/mol
LE
-0.703
kcal/mol/HA
Fit Quality
-6.30
FQ (Leeson)
HAC
24
heavy atoms
MW
402
Da
LogP
4.42
cLogP
Interaction summary
HB 7
HY 6
PI 0
CLASH 2
⚠ Exposure 47%
Interaction summary
HB 7
HY 6
PI 0
CLASH 2
⚠ Exposure 47%
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
Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17
Buried (contacted) 9
Exposed 8
LogP 4.42
H-bonds 7
Exposed fragments:
phenyl (4/5 atoms exposed)phenyl (6/6 atoms exposed)
| Final rank | 0.759 | Score | -16.860 |
|---|---|---|---|
| Inter norm | -0.941 | Intra norm | 0.238 |
| Top1000 | no | Excluded | no |
| Contacts | 10 | H-bonds | 7 |
| Artifact reason | geometry warning; 9 clashes; 4 protein contact clashes | ||
| Residues |
ARG242
ARG337
ASP243
ASP385
GLU384
LEU339
PHE383
THR241
VAL335
VAL336
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 1NJJ | Contacts | 15 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG22
ARG242
ARG337
ARG342
ASP243
ASP385
GLN341
GLU384
LEU25
LEU339
LEU382
PRO340
PRO344
SER282
THR241
| ||
| Current overlap | 7 | Native recall | 0.47 |
| Jaccard | 0.39 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 2 | HB residue recall | 0.40 |
Protein summary
398 residues
| Protein target | T14 | Atoms | 6140 |
|---|---|---|---|
| Residues | 398 | Chains | 1 |
| Residue summary | VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170 | ||
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:ORX602
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29 | 0.13111952234188723 | -1.3806 | -31.136 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 30 | 0.7591190398503808 | -0.940797 | -16.8599 | 7 | 10 | 7 | 0.47 | 0.20 | - | no | Current |
| 26 | 0.9544002616823256 | -1.29256 | -28.8045 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 19 | 1.1294901416468546 | -1.00522 | -19.339 | 1 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 12 | 1.7775808264988386 | -1.07097 | -24.5001 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 23 | 2.9951677238743564 | -1.10745 | -23.6127 | 4 | 10 | 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
-16.860kcal/mol
Ligand efficiency (LE)
-0.7025kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.296
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
24HA
Physicochemical properties
Molecular weight
401.6Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.42
Lipinski: ≤ 5
Rotatable bonds
2
Conformational strain (MMFF94s)
Strain energy (ΔE)
18.43kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
128.09kcal/mol
Minimised FF energy
109.67kcal/mol
SASA & burial
✓ computed
SASA (unbound)
566.7Ų
Total solvent-accessible surface area of free ligand
BSA total
426.2Ų
Buried surface area upon binding
BSA apolar
362.9Ų
Hydrophobic contacts buried
BSA polar
63.4Ų
Polar contacts buried
Fraction buried
75.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
85.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2402.0Ų
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
3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1425.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)