FAIRMol

TC345

Pose ID 6991 Compound 1482 Pose 217

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 TC345

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 strong SASA done
Strain ΔE
17.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.61, Jaccard 0.61, H-bond role recall 0.60
Burial
82%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.357 kcal/mol/HA) ✓ Good fit quality (FQ -10.33) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (17.0 kcal/mol) ✗ Geometry warnings
Score
-21.705
kcal/mol
LE
-1.357
kcal/mol/HA
Fit Quality
-10.33
FQ (Leeson)
HAC
16
heavy atoms
MW
222
Da
LogP
-0.19
cLogP
Final rank
2.5392
rank score
Inter norm
-1.515
normalised
Contacts
11
H-bonds 10
Strain ΔE
17.0 kcal/mol
SASA buried
82%
Lipo contact
74% BSA apolar/total
SASA unbound
440 Ų
Apolar buried
268 Ų

Interaction summary

HBD 3 HBA 2 HY 6 PI 3 CLASH 5

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 overlap11Native recall0.61
Jaccard0.61RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
240 -0.9575213856046881 -1.92853 -27.7645 4 11 1 0.06 0.00 - no Open
275 1.3353371102338811 -1.26392 -19.2163 5 10 0 0.00 0.00 - no Open
219 1.8619677573339846 -1.71071 -27.1737 9 13 0 0.00 0.00 - no Open
224 2.208227771750752 -1.42154 -21.5833 7 16 0 0.00 0.00 - no Open
217 2.539177750072255 -1.51499 -21.7052 10 11 11 0.61 0.60 - no Current
208 2.9554619952564956 -2.11338 -31.6674 13 16 0 0.00 0.00 - no Open
164 3.5204397139105086 -1.77214 -26.8263 10 16 0 0.00 0.00 - no Open
361 3.5327696926214855 -1.50218 -21.5641 7 12 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 -21.705kcal/mol
Ligand efficiency (LE) -1.3566kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.326
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 16HA

Physicochemical properties
Molecular weight 222.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.19
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 41.66kcal/mol
Minimised FF energy 24.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 439.7Ų
Total solvent-accessible surface area of free ligand
BSA total 359.7Ų
Buried surface area upon binding
BSA apolar 267.7Ų
Hydrophobic contacts buried
BSA polar 92.0Ų
Polar contacts buried
Fraction buried 81.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1742.1Ų
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 954.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)