FAIRMol

NMT-TY0573

Pose ID 7065 Compound 1705 Pose 291

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-TY0573

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
34.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.80
Burial
71%
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 (-0.903 kcal/mol/HA) ✓ Good fit quality (FQ -8.32) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ Very high strain energy (34.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.485
kcal/mol
LE
-0.903
kcal/mol/HA
Fit Quality
-8.32
FQ (Leeson)
HAC
26
heavy atoms
MW
381
Da
LogP
-1.06
cLogP
Final rank
4.3671
rank score
Inter norm
-0.971
normalised
Contacts
14
H-bonds 7
Strain ΔE
34.4 kcal/mol
SASA buried
71%
Lipo contact
61% BSA apolar/total
SASA unbound
619 Ų
Apolar buried
267 Ų

Interaction summary

HBD 2 HBA 4 HY 6 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall1.00

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
315 0.4240121612884099 -0.875354 -21.8269 0 19 0 0.00 0.00 - no Open
292 0.6030540900392983 -0.878462 -21.9468 1 18 0 0.00 0.00 - no Open
335 0.6500206068169572 -0.922387 -23.3707 8 12 1 0.06 0.00 - no Open
301 1.0474001662713757 -1.18681 -31.0211 8 17 0 0.00 0.00 - no Open
316 1.0929953144911841 -0.996557 -24.5783 3 12 1 0.06 0.00 - no Open
297 1.2591632945543603 -1.17091 -30.7874 8 19 0 0.00 0.00 - no Open
338 2.440309960837661 -0.856278 -22.1539 10 14 0 0.00 0.00 - no Open
345 3.3453835525177964 -0.835752 -21.5726 7 8 0 0.00 0.00 - no Open
271 3.399090538636054 -1.23609 -31.886 4 17 0 0.00 0.00 - no Open
315 3.4430017984205508 -1.05104 -26.167 7 16 15 0.83 0.60 - no Open
267 3.6007196755441018 -1.00434 -23.6611 7 16 0 0.00 0.00 - no Open
309 3.738424685906617 -1.00223 -24.0569 6 16 0 0.00 0.00 - no Open
278 3.9795609249343507 -1.19761 -32.3057 9 18 0 0.00 0.00 - no Open
307 4.267799864766109 -0.882677 -23.7927 9 13 0 0.00 0.00 - no Open
291 4.367122254342799 -0.97088 -23.4852 7 14 14 0.78 0.80 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -23.485kcal/mol
Ligand efficiency (LE) -0.9033kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.322
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 381.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.06
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -123.47kcal/mol
Minimised FF energy -157.85kcal/mol

SASA & burial

✓ computed
SASA (unbound) 619.3Ų
Total solvent-accessible surface area of free ligand
BSA total 439.5Ų
Buried surface area upon binding
BSA apolar 267.2Ų
Hydrophobic contacts buried
BSA polar 172.2Ų
Polar contacts buried
Fraction buried 71.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1809.3Ų
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 960.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)