FAIRMol

TC325

Pose ID 6988 Compound 3673 Pose 214

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 TC325

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 high Native strong SASA done
Strain ΔE
11.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.52, H-bond role recall 0.20
Burial
88%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact 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 (-0.964 kcal/mol/HA) ✓ Good fit quality (FQ -8.37) ✓ Good H-bonds (3 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (11.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-21.201
kcal/mol
LE
-0.964
kcal/mol/HA
Fit Quality
-8.37
FQ (Leeson)
HAC
22
heavy atoms
MW
321
Da
LogP
0.65
cLogP
Final rank
2.0996
rank score
Inter norm
-1.139
normalised
Contacts
17
H-bonds 3
Strain ΔE
11.3 kcal/mol
SASA buried
88%
Lipo contact
81% BSA apolar/total
SASA unbound
598 Ų
Apolar buried
425 Ų

Interaction summary

HBD 2 HBA 1 HY 8 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap12Native recall0.67
Jaccard0.52RMSD-
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
214 2.0995775390968294 -1.13876 -21.2011 3 17 12 0.67 0.20 - no Current
205 5.388152687760887 -1.56693 -30.3741 11 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 -21.201kcal/mol
Ligand efficiency (LE) -0.9637kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.367
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 321.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.65
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -53.02kcal/mol
Minimised FF energy -64.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 598.5Ų
Total solvent-accessible surface area of free ligand
BSA total 524.3Ų
Buried surface area upon binding
BSA apolar 424.5Ų
Hydrophobic contacts buried
BSA polar 99.8Ų
Polar contacts buried
Fraction buried 87.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1926.7Ų
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 938.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)