FAIRMol

NMT-TY0972

Pose ID 7107 Compound 619 Pose 333

DB fairmolDocking 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-TY0972

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
68.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.60, H-bond role recall 0.60
Burial
72%
Hydrophobic fit
78%
Reason: strain 68.2 kcal/mol
strain ΔE 68.2 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.834 kcal/mol/HA) ✓ Good fit quality (FQ -8.12) ✓ Good H-bonds (3 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (68.2 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (16)
Score
-25.849
kcal/mol
LE
-0.834
kcal/mol/HA
Fit Quality
-8.12
FQ (Leeson)
HAC
31
heavy atoms
MW
463
Da
LogP
2.68
cLogP
Final rank
1.9424
rank score
Inter norm
-0.768
normalised
Contacts
14
H-bonds 4
Strain ΔE
68.2 kcal/mol
SASA buried
72%
Lipo contact
78% BSA apolar/total
SASA unbound
705 Ų
Apolar buried
394 Ų

Interaction summary

HBD 1 HBA 2 HY 6 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
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 overlap12Native recall0.67
Jaccard0.60RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue2HB residue recall0.50

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
315 0.7574013832647478 -1.04642 -31.131 12 14 0 0.00 0.00 - no Open
396 1.4718596850233174 -0.836846 -27.1903 5 15 0 0.00 0.00 - no Open
340 1.572834206837428 -0.780662 -23.9201 4 18 0 0.00 0.00 - no Open
333 1.942404610958558 -0.767777 -25.8488 4 14 12 0.67 0.60 - no Current
411 3.9148220181662103 -0.869866 -29.8048 5 13 0 0.00 0.00 - no Open
381 4.8686172883712855 -0.744534 -19.1411 11 17 0 0.00 0.00 - no Open
329 6.742943722293941 -0.977763 -25.9912 10 26 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 -25.849kcal/mol
Ligand efficiency (LE) -0.8338kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.123
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 462.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.68
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 68.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -17.57kcal/mol
Minimised FF energy -85.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 704.7Ų
Total solvent-accessible surface area of free ligand
BSA total 507.3Ų
Buried surface area upon binding
BSA apolar 394.1Ų
Hydrophobic contacts buried
BSA polar 113.2Ų
Polar contacts buried
Fraction buried 72.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1920.5Ų
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 954.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)