FAIRMol

NMT-TY0622

Pose ID 7082 Compound 524 Pose 308

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-TY0622

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
43.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.61, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
72%
Reason: strain 43.2 kcal/mol
strain ΔE 43.2 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.158 kcal/mol/HA) ✓ Good fit quality (FQ -10.53) ✓ Good H-bonds (3 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Extreme strain energy (43.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-28.958
kcal/mol
LE
-1.158
kcal/mol/HA
Fit Quality
-10.53
FQ (Leeson)
HAC
25
heavy atoms
MW
381
Da
LogP
2.01
cLogP
Final rank
2.8354
rank score
Inter norm
-1.134
normalised
Contacts
19
H-bonds 5
Strain ΔE
43.2 kcal/mol
SASA buried
91%
Lipo contact
72% BSA apolar/total
SASA unbound
607 Ų
Apolar buried
397 Ų

Interaction summary

HBD 3 HY 7 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.61RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
308 0.3842150656616825 -0.951549 -25.0395 4 17 0 0.00 0.00 - no Open
276 1.2600618081157402 -1.12204 -28.7499 9 15 1 0.06 0.00 - no Open
288 1.7018393222780244 -1.13668 -28.6792 9 14 0 0.00 0.00 - no Open
352 1.9271195694416656 -1.10716 -29.8519 6 13 0 0.00 0.00 - no Open
341 1.927730112535267 -0.859185 -22.1976 9 12 0 0.00 0.00 - no Open
273 1.9961552376915304 -1.35584 -31.5197 14 17 0 0.00 0.00 - no Open
327 2.0961391154894002 -0.86609 -19.9983 5 13 0 0.00 0.00 - no Open
392 2.3248094781583672 -0.940735 -21.0428 11 16 0 0.00 0.00 - no Open
308 2.8353655663354234 -1.13363 -28.9578 5 19 14 0.78 0.20 - no Current
378 2.966730885309019 -1.23963 -28.1056 8 15 0 0.00 0.00 - no Open
423 3.5162080347453757 -1.16596 -29.4186 9 16 0 0.00 0.00 - no Open
361 3.58426702200673 -1.22019 -28.4754 6 15 0 0.00 0.00 - no Open
268 3.6431928517433407 -1.15199 -28.179 10 14 0 0.00 0.00 - no Open
327 3.7246234846293826 -1.02174 -24.8257 12 17 0 0.00 0.00 - no Open
347 3.9186485478235458 -1.05383 -26.5042 6 19 0 0.00 0.00 - no Open
269 4.208957465627367 -1.25064 -26.887 9 18 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 -28.958kcal/mol
Ligand efficiency (LE) -1.1583kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.530
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 381.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.01
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 43.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -50.92kcal/mol
Minimised FF energy -94.08kcal/mol

SASA & burial

✓ computed
SASA (unbound) 606.6Ų
Total solvent-accessible surface area of free ligand
BSA total 550.5Ų
Buried surface area upon binding
BSA apolar 397.0Ų
Hydrophobic contacts buried
BSA polar 153.5Ų
Polar contacts buried
Fraction buried 90.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1884.0Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 946.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)