FAIRMol

NMT-TY0566

Pose ID 7062 Compound 1408 Pose 288

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-TY0566

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
17.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.44, Jaccard 0.30, H-bond role recall 0.20
Burial
89%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.245 kcal/mol/HA) ✓ Good fit quality (FQ -10.21) ✓ Good H-bonds (5 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (17.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-23.663
kcal/mol
LE
-1.245
kcal/mol/HA
Fit Quality
-10.21
FQ (Leeson)
HAC
19
heavy atoms
MW
280
Da
LogP
0.02
cLogP
Final rank
4.0031
rank score
Inter norm
-1.347
normalised
Contacts
17
H-bonds 10
Strain ΔE
17.4 kcal/mol
SASA buried
89%
Lipo contact
73% BSA apolar/total
SASA unbound
476 Ų
Apolar buried
311 Ų

Interaction summary

HBD 4 HBA 1 HY 3 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap8Native recall0.44
Jaccard0.30RMSD-
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
312 -0.12698051497752788 -1.4099 -25.1999 5 13 1 0.06 0.00 - no Open
409 1.5618486583435398 -1.25392 -19.5039 8 16 0 0.00 0.00 - no Open
329 1.810958723850599 -1.17778 -21.5875 6 14 0 0.00 0.00 - no Open
267 3.3656450884601203 -1.63439 -30.9104 5 17 1 0.06 0.00 - no Open
265 3.3810319513898386 -1.35166 -24.7621 11 18 0 0.00 0.00 - no Open
341 3.5339212025300557 -1.51737 -27.3765 9 15 0 0.00 0.00 - no Open
382 3.8196564752012465 -1.26937 -21.4516 9 16 0 0.00 0.00 - no Open
288 4.003072569334565 -1.34735 -23.6626 10 17 8 0.44 0.20 - 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 -23.663kcal/mol
Ligand efficiency (LE) -1.2454kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.208
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 280.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.02
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -86.03kcal/mol
Minimised FF energy -103.44kcal/mol

SASA & burial

✓ computed
SASA (unbound) 476.2Ų
Total solvent-accessible surface area of free ligand
BSA total 424.6Ų
Buried surface area upon binding
BSA apolar 310.8Ų
Hydrophobic contacts buried
BSA polar 113.8Ų
Polar contacts buried
Fraction buried 89.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1762.6Ų
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 953.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)