FAIRMol

NMT-TY0976

Pose ID 7108 Compound 924 Pose 334

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-TY0976

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
44.1 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.72, Jaccard 0.59, H-bond role recall 0.20
Burial
86%
Hydrophobic fit
69%
Reason: 10 internal clashes, strain 44.1 kcal/mol
strain ΔE 44.1 kcal/mol 10 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.958 kcal/mol/HA) ✓ Good fit quality (FQ -8.82) ✓ Good H-bonds (3 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Extreme strain energy (44.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-24.896
kcal/mol
LE
-0.958
kcal/mol/HA
Fit Quality
-8.82
FQ (Leeson)
HAC
26
heavy atoms
MW
388
Da
LogP
2.69
cLogP
Strain ΔE
44.1 kcal/mol
SASA buried
86%
Lipo contact
69% BSA apolar/total
SASA unbound
615 Ų
Apolar buried
364 Ų

Interaction summary

HB 3 HY 19 PI 5 CLASH 0
Final rank1.546Score-24.896
Inter norm-0.959Intra norm0.001
Top1000noExcludedno
Contacts17H-bonds3
Artifact reasongeometry warning; 10 clashes; 1 protein clash; high strain Δ 44.1
Residues
ALA40 ASN125 GLN124 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 THR71 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 overlap13Native recall0.72
Jaccard0.59RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
352 0.6043615813653308 -0.988227 -26.017 1 13 1 0.06 0.00 - no Open
341 1.0424018304021976 -0.916853 -17.8895 2 16 0 0.00 0.00 - no Open
334 1.5455213211202086 -0.958722 -24.8957 3 17 13 0.72 0.20 - no Current
339 1.7701678738098026 -1.08844 -29.6256 9 14 0 0.00 0.00 - no Open
382 1.845972868808333 -1.07526 -28.3909 4 10 0 0.00 0.00 - no Open
316 1.851249825910153 -1.28271 -34.3935 9 13 0 0.00 0.00 - no Open
350 2.2605111440336363 -0.792669 -20.1687 4 13 0 0.00 0.00 - no Open
399 2.3523012290914926 -1.09868 -26.3499 5 14 0 0.00 0.00 - no Open
294 2.93020983059206 -1.24579 -31.2053 8 20 0 0.00 0.00 - no Open
454 3.1617246535209707 -0.93915 -24.9209 6 16 0 0.00 0.00 - no Open
337 3.545405551412397 -0.83845 -21.4295 9 11 0 0.00 0.00 - no Open
417 3.73364200758271 -0.890396 -21.8774 8 14 0 0.00 0.00 - no Open
382 4.085203326655005 -0.971988 -26.5371 7 17 0 0.00 0.00 - no Open
305 4.467618834823319 -1.27421 -28.5567 10 15 0 0.00 0.00 - no Open
332 5.279291077811236 -1.29833 -31.9328 9 22 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 -24.896kcal/mol
Ligand efficiency (LE) -0.9575kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.822
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 388.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.69
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 44.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -58.23kcal/mol
Minimised FF energy -102.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 615.1Ų
Total solvent-accessible surface area of free ligand
BSA total 526.0Ų
Buried surface area upon binding
BSA apolar 363.9Ų
Hydrophobic contacts buried
BSA polar 162.2Ų
Polar contacts buried
Fraction buried 85.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1888.8Ų
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 942.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)