FAIRMol

TC287

Pose ID 9841 Compound 1186 Pose 355

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 TC287
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 mixed SASA done
Strain ΔE
16.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.46, Jaccard 0.32
Burial
76%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.355 kcal/mol/HA) ✓ Good fit quality (FQ -10.60) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (16.0 kcal/mol) ✗ Geometry warnings
Score
-23.044
kcal/mol
LE
-1.355
kcal/mol/HA
Fit Quality
-10.60
FQ (Leeson)
HAC
17
heavy atoms
MW
235
Da
LogP
-0.33
cLogP
Strain ΔE
16.0 kcal/mol
SASA buried
76%
Lipo contact
78% BSA apolar/total
SASA unbound
459 Ų
Apolar buried
273 Ų

Interaction summary

HB 7 HY 12 PI 0 CLASH 3

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank4.081Score-23.044
Inter norm-1.491Intra norm0.136
Top1000noExcludedno
Contacts12H-bonds7
Artifact reasongeometry warning; 4 clashes; 4 protein clashes
Residues
ALA90 ASN91 GLY214 GLY215 LYS211 LYS89 PRO187 PRO212 PRO213 TRP92 TYR210 VAL88

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap6Native recall0.46
Jaccard0.32RMSD-
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
223 -0.9754431735797291 -1.90731 -28.0856 6 14 0 0.00 - - no Open
239 0.3591957852715024 -1.85909 -27.0217 5 10 0 0.00 - - no Open
193 0.8776894841038055 -1.65348 -23.9391 9 15 0 0.00 - - no Open
267 1.8122154727434479 -1.715 -26.7391 9 11 0 0.00 - - no Open
199 3.3999241799255477 -1.85546 -29.6982 13 17 0 0.00 - - no Open
270 3.545440099450609 -1.12148 -17.6237 6 9 0 0.00 - - no Open
248 3.607817294976168 -1.32219 -24.4615 9 15 0 0.00 - - no Open
355 4.0808226831180825 -1.49117 -23.0442 7 12 6 0.46 - - 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 -23.044kcal/mol
Ligand efficiency (LE) -1.3555kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.600
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 235.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.33
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 10.27kcal/mol
Minimised FF energy -5.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 459.1Ų
Total solvent-accessible surface area of free ligand
BSA total 348.2Ų
Buried surface area upon binding
BSA apolar 273.0Ų
Hydrophobic contacts buried
BSA polar 75.2Ų
Polar contacts buried
Fraction buried 75.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2830.4Ų
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 1531.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)