FAIRMol

NMT-TY0601

Pose ID 7070 Compound 15 Pose 296

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-TY0601

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
42.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.61, Jaccard 0.55, H-bond role recall 0.80
Burial
72%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.742 kcal/mol/HA) ✓ Good fit quality (FQ -7.16) ✓ Good H-bonds (5 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (42.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.252
kcal/mol
LE
-0.742
kcal/mol/HA
Fit Quality
-7.16
FQ (Leeson)
HAC
30
heavy atoms
MW
446
Da
LogP
2.82
cLogP
Strain ΔE
42.0 kcal/mol
SASA buried
72%
Lipo contact
78% BSA apolar/total
SASA unbound
709 Ų
Apolar buried
399 Ų

Interaction summary

HB 5 HY 24 PI 3 CLASH 3
Final rank4.197Score-22.252
Inter norm-0.888Intra norm0.146
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 11 clashes; 3 protein clashes; high strain Δ 42.0
Residues
ASP72 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PRO223 SER75 THR71 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 overlap11Native recall0.61
Jaccard0.55RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall0.80
HB same residue3HB residue recall0.75

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
363 0.3236686833943817 -0.922656 -24.2954 3 19 0 0.00 0.00 - no Open
318 0.5313914739558929 -0.916521 -26.3515 1 14 1 0.06 0.00 - no Open
296 1.340576599260557 -0.866114 -23.6414 3 20 0 0.00 0.00 - no Open
313 1.395589756323132 -0.754263 -20.827 5 15 0 0.00 0.00 - no Open
284 1.7396787330526 -1.11044 -33.9659 13 23 0 0.00 0.00 - no Open
281 1.85607159171697 -1.14564 -34.7998 11 16 0 0.00 0.00 - no Open
348 2.510631852879237 -0.8762 -24.8059 8 14 0 0.00 0.00 - no Open
258 2.860860253450067 -1.00124 -25.4028 9 16 0 0.00 0.00 - no Open
271 2.8833662991378333 -0.970487 -29.5939 10 15 1 0.06 0.00 - no Open
273 3.372067864906788 -0.984025 -30.8549 11 15 0 0.00 0.00 - no Open
413 3.9499962992021005 -0.803776 -21.0277 6 18 0 0.00 0.00 - no Open
336 3.9850996762335 -0.846144 -23.7714 8 19 0 0.00 0.00 - no Open
296 4.196552406559037 -0.888004 -22.2524 5 13 11 0.61 0.80 - no Current
327 4.734313839890531 -0.780717 -23.4612 7 14 0 0.00 0.00 - no Open
318 5.396631318612632 -0.860345 -25.47 12 17 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 -22.252kcal/mol
Ligand efficiency (LE) -0.7417kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.155
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 445.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.82
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -55.12kcal/mol
Minimised FF energy -97.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 709.4Ų
Total solvent-accessible surface area of free ligand
BSA total 509.3Ų
Buried surface area upon binding
BSA apolar 398.6Ų
Hydrophobic contacts buried
BSA polar 110.7Ų
Polar contacts buried
Fraction buried 71.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1952.2Ų
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 949.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)