FAIRMol

TC345

Pose ID 9847 Compound 1482 Pose 361

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand TC345
PDB9IFF↗

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
14.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.47
Burial
64%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 100% of hydrophobic surface is solvent-exposed (10/10 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.348 kcal/mol/HA) ✓ Good fit quality (FQ -10.26) ✓ Strong H-bond network (7 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Moderate strain (14.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-21.564
kcal/mol
LE
-1.348
kcal/mol/HA
Fit Quality
-10.26
FQ (Leeson)
HAC
16
heavy atoms
MW
222
Da
LogP
-0.19
cLogP
Final rank
3.5328
rank score
Inter norm
-1.502
normalised
Contacts
12
H-bonds 7
Strain ΔE
14.5 kcal/mol
SASA buried
64%
Lipo contact
67% BSA apolar/total
SASA unbound
439 Ų
Apolar buried
189 Ų

Interaction summary

HBD 4 HBA 3 HY 0 PI 0 CLASH 3

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap8Native recall0.62
Jaccard0.47RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
240 -0.9575213856046881 -1.92853 -27.7645 4 11 0 0.00 - - no Open
275 1.3353371102338811 -1.26392 -19.2163 5 10 0 0.00 - - no Open
219 1.8619677573339846 -1.71071 -27.1737 9 13 0 0.00 - - no Open
224 2.208227771750752 -1.42154 -21.5833 7 16 0 0.00 - - no Open
217 2.539177750072255 -1.51499 -21.7052 10 11 0 0.00 - - no Open
208 2.9554619952564956 -2.11338 -31.6674 13 16 0 0.00 - - no Open
164 3.5204397139105086 -1.77214 -26.8263 10 16 0 0.00 - - no Open
361 3.5327696926214855 -1.50218 -21.5641 7 12 8 0.62 - - 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 -21.564kcal/mol
Ligand efficiency (LE) -1.3478kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.259
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) 14.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.78kcal/mol
Minimised FF energy 30.23kcal/mol

SASA & burial

✓ computed
SASA (unbound) 438.6Ų
Total solvent-accessible surface area of free ligand
BSA total 281.5Ų
Buried surface area upon binding
BSA apolar 188.7Ų
Hydrophobic contacts buried
BSA polar 92.8Ų
Polar contacts buried
Fraction buried 64.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2779.6Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1543.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)