FAIRMol

NMT-TY0923

Pose ID 7094 Compound 1013 Pose 320

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-TY0923

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
38.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.61, Jaccard 0.50, H-bond role recall 0.20
Burial
81%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.777 kcal/mol/HA) ✓ Good fit quality (FQ -7.42) ✓ Good H-bonds (5 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Very high strain energy (38.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.545
kcal/mol
LE
-0.777
kcal/mol/HA
Fit Quality
-7.42
FQ (Leeson)
HAC
29
heavy atoms
MW
432
Da
LogP
2.46
cLogP
Strain ΔE
38.6 kcal/mol
SASA buried
81%
Lipo contact
72% BSA apolar/total
SASA unbound
679 Ų
Apolar buried
399 Ų

Interaction summary

HB 5 HY 24 PI 3 CLASH 2

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
Final rank3.511Score-22.545
Inter norm-0.833Intra norm0.056
Top1000noExcludedno
Contacts15H-bonds5
Artifact reasongeometry warning; 11 clashes; 2 protein clashes; high strain Δ 38.6
Residues
ALA40 ASN125 GLN124 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 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 overlap11Native recall0.61
Jaccard0.50RMSD-
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
315 1.1613107551257762 -0.988746 -29.6316 12 16 0 0.00 0.00 - no Open
321 1.5566859020986727 -0.807286 -27.8281 8 19 0 0.00 0.00 - no Open
289 1.7875256004417812 -1.01576 -34.0347 10 17 1 0.06 0.00 - no Open
303 1.9342035494482892 -1.16396 -39.3269 9 13 0 0.00 0.00 - no Open
334 2.6091504176910982 -0.826197 -26.015 10 18 0 0.00 0.00 - no Open
367 3.0749634020371825 -0.990903 -25.5451 4 19 0 0.00 0.00 - no Open
438 3.445947979401607 -0.914081 -26.2321 6 18 0 0.00 0.00 - no Open
371 3.468473637160046 -0.952937 -25.382 5 17 0 0.00 0.00 - no Open
320 3.511127472097206 -0.833155 -22.5447 5 15 11 0.61 0.20 - no Current
407 3.597340957942763 -0.84589 -24.7448 9 14 0 0.00 0.00 - no Open
279 3.925792386612066 -1.17176 -34.1016 10 22 0 0.00 0.00 - no Open
286 4.0643906114359885 -0.970755 -26.4205 11 14 0 0.00 0.00 - no Open
307 4.098407011813724 -1.05234 -31.7217 5 14 0 0.00 0.00 - no Open
350 4.5986329465174585 -0.670614 -26.6886 7 11 0 0.00 0.00 - no Open
363 4.930702432756965 -0.921212 -24.8139 11 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 -22.545kcal/mol
Ligand efficiency (LE) -0.7774kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.421
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 431.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.46
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.69kcal/mol
Minimised FF energy -26.96kcal/mol

SASA & burial

✓ computed
SASA (unbound) 679.5Ų
Total solvent-accessible surface area of free ligand
BSA total 549.9Ų
Buried surface area upon binding
BSA apolar 398.6Ų
Hydrophobic contacts buried
BSA polar 151.3Ų
Polar contacts buried
Fraction buried 80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1928.4Ų
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 973.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)