FAIRMol

NMT-TY0615

Pose ID 7076 Compound 624 Pose 302

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T11
L. infantum SIR2 L. infantum
Ligand NMT-TY0615

3D complex viewer

Strict H-bonds Permissive H-bonds
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
42.4 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.78, Jaccard 0.70, H-bond role recall 0.40
Burial
79%
Hydrophobic fit
78%
Reason: strain 42.4 kcal/mol
strain ΔE 42.4 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.905 kcal/mol/HA) ✓ Good fit quality (FQ -8.54) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (42.4 kcal/mol) ✗ Geometry warnings ✗ Severe protein-contact clashes (12) ✗ Many internal clashes (12)
Score
-25.334
kcal/mol
LE
-0.905
kcal/mol/HA
Fit Quality
-8.54
FQ (Leeson)
HAC
28
heavy atoms
MW
418
Da
LogP
2.07
cLogP
Strain ΔE
42.4 kcal/mol
SASA buried
79%
Lipo contact
78% BSA apolar/total
SASA unbound
666 Ų
Apolar buried
413 Ų

Interaction summary

HB 9 HY 24 PI 6 CLASH 5
Final rank2.436Score-25.334
Inter norm-0.951Intra norm0.046
Top1000noExcludedno
Contacts16H-bonds9
Artifact reasongeometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 42.2
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE224 PHE51 PHE74 PRO223 VAL187 VAL188 VAL221

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU: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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap14Native recall0.78
Jaccard0.70RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
286 0.1465605854321825 -1.19394 -32.9525 8 16 0 0.00 0.00 - no Open
319 0.36642347467445924 -0.879437 -22.3358 1 16 1 0.06 0.00 - no Open
419 0.8391962853228202 -0.877673 -24.4346 5 16 0 0.00 0.00 - no Open
304 1.173755634996843 -0.883006 -24.7401 4 20 0 0.00 0.00 - no Open
302 2.436367550694648 -0.950939 -25.3338 9 16 14 0.78 0.40 - no Current
355 2.444543107656295 -1.08753 -30.4423 6 15 0 0.00 0.00 - no Open
322 2.4446601818421776 -0.791024 -19.9765 6 14 0 0.00 0.00 - no Open
336 2.463593334913157 -0.803657 -21.4576 9 10 0 0.00 0.00 - no Open
330 2.5563520520351584 -0.78044 -19.9576 8 16 0 0.00 0.00 - no Open
263 3.041922657056329 -1.11762 -30.5736 10 16 0 0.00 0.00 - no Open
389 3.368666501110512 -0.85198 -23.3125 6 13 0 0.00 0.00 - no Open
349 3.9250362007127744 -1.05025 -29.8637 9 11 0 0.00 0.00 - no Open
372 4.026339219876199 -1.18223 -30.309 8 16 0 0.00 0.00 - no Open
291 4.327872741509822 -1.07289 -25.4854 16 24 0 0.00 0.00 - no Open
342 4.655876379256122 -0.889836 -26.7374 6 17 0 0.00 0.00 - no Open
251 5.021275157969677 -0.869737 -21.4644 11 14 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -25.334kcal/mol
Ligand efficiency (LE) -0.9048kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.541
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 417.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.07
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -33.40kcal/mol
Minimised FF energy -75.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 665.7Ų
Total solvent-accessible surface area of free ligand
BSA total 528.8Ų
Buried surface area upon binding
BSA apolar 413.4Ų
Hydrophobic contacts buried
BSA polar 115.4Ų
Polar contacts buried
Fraction buried 79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1923.5Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 961.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)