FAIRMol

NMT-TY0950

Pose ID 7103 Compound 472 Pose 329

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-TY0950

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 mixed SASA done
Strain ΔE
57.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.33, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
66%
Reason: strain 57.1 kcal/mol
strain ΔE 57.1 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.816 kcal/mol/HA) ✓ Good fit quality (FQ -7.87) ✓ Good H-bonds (4 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Extreme strain energy (57.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-24.466
kcal/mol
LE
-0.816
kcal/mol/HA
Fit Quality
-7.87
FQ (Leeson)
HAC
30
heavy atoms
MW
449
Da
LogP
2.29
cLogP
Final rank
2.6038
rank score
Inter norm
-0.791
normalised
Contacts
18
H-bonds 8
Strain ΔE
57.1 kcal/mol
SASA buried
88%
Lipo contact
66% BSA apolar/total
SASA unbound
675 Ų
Apolar buried
391 Ų

Interaction summary

HBD 2 HBA 2 HY 8 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap9Native recall0.50
Jaccard0.33RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
309 0.5895690721633616 -1.13622 -30.3874 8 14 0 0.00 0.00 - no Open
333 1.8528949720612344 -0.871094 -20.4231 9 21 0 0.00 0.00 - no Open
346 2.5049995109775236 -0.695293 -19.385 7 15 0 0.00 0.00 - no Open
329 2.6038043516621086 -0.791328 -24.4665 8 18 9 0.50 0.00 - no Current
401 2.709367825056947 -0.898773 -29.2983 11 18 0 0.00 0.00 - no Open
387 3.039354788128348 -0.955566 -25.9011 5 16 0 0.00 0.00 - no Open
377 3.518911435161691 -0.919501 -27.1237 4 18 0 0.00 0.00 - no Open
413 4.842529649555529 -0.778884 -24.2965 7 14 0 0.00 0.00 - no Open
375 5.037684319007355 -0.791884 -26.972 11 20 0 0.00 0.00 - no Open
281 5.05415737661994 -0.818782 -20.1411 11 15 0 0.00 0.00 - no Open
297 5.381934307588437 -1.09518 -27.9587 10 19 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 -24.466kcal/mol
Ligand efficiency (LE) -0.8155kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.867
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 448.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.29
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 57.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -55.32kcal/mol
Minimised FF energy -112.38kcal/mol

SASA & burial

✓ computed
SASA (unbound) 675.4Ų
Total solvent-accessible surface area of free ligand
BSA total 596.2Ų
Buried surface area upon binding
BSA apolar 390.6Ų
Hydrophobic contacts buried
BSA polar 205.6Ų
Polar contacts buried
Fraction buried 88.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1889.6Ų
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 936.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)