FAIRMol

TC358

Pose ID 6992 Compound 44 Pose 218

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 TC358

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 strong SASA done
Strain ΔE
16.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.50, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.776 kcal/mol/HA) ✓ Good fit quality (FQ -7.49) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Moderate strain (16.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-23.284
kcal/mol
LE
-0.776
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
3.56
cLogP
Strain ΔE
16.4 kcal/mol
SASA buried
88%
Lipo contact
90% BSA apolar/total
SASA unbound
690 Ų
Apolar buried
545 Ų

Interaction summary

HB 2 HY 24 PI 5 CLASH 1
Final rank2.269Score-23.284
Inter norm-0.790Intra norm0.014
Top1000noExcludedno
Contacts18H-bonds2
Artifact reasongeometry warning; 11 clashes; 1 protein clash
Residues
ALA40 ASN125 GLN124 GLU192 GLY191 GLY39 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 SER218 VAL187 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 overlap12Native recall0.67
Jaccard0.50RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
230 0.5079880905865612 -1.05823 -27.4761 7 16 0 0.00 0.00 - no Open
299 0.6541166288479228 -0.854458 -23.1766 4 15 0 0.00 0.00 - no Open
235 0.9617741215431999 -1.12463 -25.229 6 14 0 0.00 0.00 - no Open
231 2.18855395233315 -0.988386 -20.5952 6 18 1 0.06 0.00 - no Open
229 2.2323899897137838 -1.22394 -27.7163 4 18 0 0.00 0.00 - no Open
218 2.2689055911488274 -0.78972 -23.284 2 18 12 0.67 0.00 - no Current
259 2.2729413366463573 -1.11623 -28.5408 6 22 0 0.00 0.00 - no Open
272 2.457874472716344 -0.902589 -22.2336 4 14 0 0.00 0.00 - no Open
177 2.6921673697430357 -0.935706 -23.0441 7 17 0 0.00 0.00 - no Open
260 3.0169256640293716 -1.16386 -28.6068 6 23 0 0.00 0.00 - no Open
210 3.164995907995662 -1.27123 -28.8488 8 23 0 0.00 0.00 - no Open
276 3.36488331222722 -0.679093 -13.4836 5 10 0 0.00 0.00 - no Open
250 3.403056279509119 -0.752278 -20.1012 5 15 0 0.00 0.00 - no Open
277 3.748241609510073 -0.734284 -18.7968 5 12 0 0.00 0.00 - no Open
363 4.041594586258085 -0.824173 -18.2023 6 18 0 0.00 0.00 - no Open
209 4.429054136335406 -1.09718 -26.8529 8 22 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 -23.284kcal/mol
Ligand efficiency (LE) -0.7761kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.487
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 402.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.56
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.63kcal/mol
Minimised FF energy 60.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 690.4Ų
Total solvent-accessible surface area of free ligand
BSA total 606.5Ų
Buried surface area upon binding
BSA apolar 544.6Ų
Hydrophobic contacts buried
BSA polar 62.0Ų
Polar contacts buried
Fraction buried 87.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2058.6Ų
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 947.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)