FAIRMol

NMT-TY0475

Pose ID 7053 Compound 1379 Pose 279

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-TY0475

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
39.2 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.72, Jaccard 0.68, H-bond role recall 0.60
Burial
73%
Hydrophobic fit
65%
Reason: 9 internal clashes
9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.912 kcal/mol/HA) ✓ Good fit quality (FQ -8.30) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Very high strain energy (39.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-22.814
kcal/mol
LE
-0.912
kcal/mol/HA
Fit Quality
-8.30
FQ (Leeson)
HAC
25
heavy atoms
MW
385
Da
LogP
0.43
cLogP
Strain ΔE
39.2 kcal/mol
SASA buried
73%
Lipo contact
65% BSA apolar/total
SASA unbound
593 Ų
Apolar buried
282 Ų

Interaction summary

HB 7 HY 14 PI 2 CLASH 0

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
No clash · clashes detected for this pose.
Final rank3.136Score-22.814
Inter norm-0.972Intra norm0.060
Top1000noExcludedno
Contacts14H-bonds7
Artifact reasongeometry warning; 9 clashes; 2 protein clashes; high strain Δ 39.2
Residues
ALA143 ASN193 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE199 PRO223 VAL187 VAL188 VAL221

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 overlap13Native recall0.72
Jaccard0.68RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
375 1.7883032949704745 -0.931297 -22.3849 5 16 0 0.00 0.00 - no Open
302 2.7740011934715687 -0.958639 -21.3663 14 17 0 0.00 0.00 - no Open
279 3.135604441738092 -0.97224 -22.8135 7 14 13 0.72 0.60 - no Current
337 3.1940462813744754 -1.16898 -27.9108 8 16 0 0.00 0.00 - no Open
301 3.2277571789663244 -0.958142 -22.2423 7 14 0 0.00 0.00 - no Open
257 3.4471521014550963 -1.04949 -25.8441 13 14 0 0.00 0.00 - no Open
246 4.835679686241252 -1.29388 -29.8786 15 16 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 -22.814kcal/mol
Ligand efficiency (LE) -0.9125kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.296
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 385.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.43
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -43.07kcal/mol
Minimised FF energy -82.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 593.2Ų
Total solvent-accessible surface area of free ligand
BSA total 435.0Ų
Buried surface area upon binding
BSA apolar 282.5Ų
Hydrophobic contacts buried
BSA polar 152.5Ų
Polar contacts buried
Fraction buried 73.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1780.2Ų
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 964.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)