FAIRMol

TC369

Pose ID 6994 Compound 551 Pose 220

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 TC369

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
31.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.40
Burial
68%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.733 kcal/mol/HA) ✓ Good fit quality (FQ -7.07) ✓ Good H-bonds (5 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (31.6 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (13)
Score
-21.979
kcal/mol
LE
-0.733
kcal/mol/HA
Fit Quality
-7.07
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
3.96
cLogP
Strain ΔE
31.6 kcal/mol
SASA buried
68%
Lipo contact
80% BSA apolar/total
SASA unbound
698 Ų
Apolar buried
380 Ų

Interaction summary

HB 5 HY 24 PI 3 CLASH 5
Final rank1.908Score-21.979
Inter norm-0.951Intra norm0.219
Top1000noExcludedno
Contacts12H-bonds5
Artifact reasongeometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 31.6
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE74 THR71 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
Jaccard0.67RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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
231 0.6014207356700648 -1.25321 -34.8174 5 16 0 0.00 0.00 - no Open
279 0.8504988960722657 -0.894167 -21.6384 6 19 0 0.00 0.00 - no Open
236 1.3083528962839743 -1.11776 -29.9104 4 16 0 0.00 0.00 - no Open
240 1.6299506770483856 -1.36717 -33.9407 4 17 0 0.00 0.00 - no Open
220 1.907698405551547 -0.951242 -21.9792 5 12 12 0.67 0.40 - no Current
244 1.9490770946923228 -1.20293 -34.136 7 16 0 0.00 0.00 - no Open
169 1.9707547428552354 -1.00186 -25.4722 8 19 0 0.00 0.00 - no Open
180 2.5014619286579576 -1.01708 -28.624 12 21 0 0.00 0.00 - no Open
264 2.7503390295192998 -0.880821 -21.3824 8 15 0 0.00 0.00 - no Open
165 2.77418758404451 -0.994655 -25.2548 10 17 0 0.00 0.00 - no Open
364 2.8667019787780563 -0.791058 -20.2445 7 10 0 0.00 0.00 - no Open
197 2.867821243861192 -1.03605 -27.4804 4 17 0 0.00 0.00 - no Open
309 3.2254665102249094 -0.900419 -26.4298 4 19 0 0.00 0.00 - no Open
228 3.4221328759899046 -0.818918 -19.4455 6 13 12 0.67 0.40 - no Open
190 3.711702843008295 -1.02661 -29.2265 10 20 0 0.00 0.00 - no Open
336 3.838572716904155 -0.771486 -20.5454 6 13 0 0.00 0.00 - no Open
372 4.383389719759655 -0.920685 -23.3789 10 11 0 0.00 0.00 - no Open
258 4.612847442136598 -0.816328 -20.9905 6 18 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 -21.979kcal/mol
Ligand efficiency (LE) -0.7326kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.067
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.96
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 85.14kcal/mol
Minimised FF energy 53.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 698.3Ų
Total solvent-accessible surface area of free ligand
BSA total 477.1Ų
Buried surface area upon binding
BSA apolar 380.0Ų
Hydrophobic contacts buried
BSA polar 97.2Ų
Polar contacts buried
Fraction buried 68.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2002.0Ų
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 943.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)