FAIRMol

NMT-TY0662

Pose ID 7088 Compound 3608 Pose 314

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-TY0662

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 high Native mixed SASA done
Strain ΔE
29.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.44, Jaccard 0.32, H-bond role recall 0.00
Burial
93%
Hydrophobic fit
61%
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 (-1.003 kcal/mol/HA) ✓ Good fit quality (FQ -8.85) ✓ Good H-bonds (4 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ High strain energy (29.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (6)
Score
-23.067
kcal/mol
LE
-1.003
kcal/mol/HA
Fit Quality
-8.85
FQ (Leeson)
HAC
23
heavy atoms
MW
339
Da
LogP
-0.18
cLogP
Final rank
0.5830
rank score
Inter norm
-1.042
normalised
Contacts
15
H-bonds 5
Strain ΔE
29.8 kcal/mol
SASA buried
93%
Lipo contact
61% BSA apolar/total
SASA unbound
542 Ų
Apolar buried
305 Ų

Interaction summary

HBD 2 HBA 2 HY 7 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: 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 overlap8Native recall0.44
Jaccard0.32RMSD-
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
314 0.5830381536909487 -1.04181 -23.0673 5 15 8 0.44 0.00 - no Current
333 0.9733101179093773 -0.908412 -18.6961 7 9 0 0.00 0.00 - no Open
311 1.3217602217415956 -0.91107 -18.479 8 9 0 0.00 0.00 - no Open
315 2.5490921636830532 -1.06419 -25.9922 10 15 0 0.00 0.00 - no Open
399 2.564496477601504 -1.01598 -21.549 10 10 0 0.00 0.00 - no Open
282 4.379667419655693 -1.40933 -26.968 16 20 0 0.00 0.00 - no Open
300 4.737160626904453 -1.37439 -30.006 16 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 -23.067kcal/mol
Ligand efficiency (LE) -1.0029kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.852
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 339.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.18
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -99.52kcal/mol
Minimised FF energy -129.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 541.8Ų
Total solvent-accessible surface area of free ligand
BSA total 503.8Ų
Buried surface area upon binding
BSA apolar 305.4Ų
Hydrophobic contacts buried
BSA polar 198.4Ų
Polar contacts buried
Fraction buried 93.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1776.7Ų
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 930.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)