FAIRMol

TC288

Pose ID 11764 Compound 823 Pose 243

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand TC288
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
19.3 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.69, Jaccard 0.45
Burial
71%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.591 kcal/mol/HA) ✓ Good fit quality (FQ -5.64) ✓ Good H-bonds (5 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (19.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-17.130
kcal/mol
LE
-0.591
kcal/mol/HA
Fit Quality
-5.64
FQ (Leeson)
HAC
29
heavy atoms
MW
394
Da
LogP
3.58
cLogP
Final rank
3.8849
rank score
Inter norm
-0.721
normalised
Contacts
16
H-bonds 8
Strain ΔE
19.3 kcal/mol
SASA buried
71%
Lipo contact
85% BSA apolar/total
SASA unbound
687 Ų
Apolar buried
417 Ų

Interaction summary

HBD 1 HBA 4 HY 7 PI 2 CLASH 4

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.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap9Native recall0.69
Jaccard0.45RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT18Atoms7550
Residues493Chains1
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:276; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
224 0.7452803075533577 -1.15972 -29.8084 9 11 0 0.00 - - no Open
272 1.690485747347035 -0.872809 -21.6363 3 15 0 0.00 - - no Open
211 1.9420907237567633 -0.942304 -22.7766 4 18 0 0.00 - - no Open
356 2.0943776910146354 -0.869801 -22.735 5 15 0 0.00 - - no Open
268 2.1636034070783503 -0.981241 -23.3822 6 14 0 0.00 - - no Open
216 3.177060168479473 -0.991925 -22.9683 9 16 0 0.00 - - no Open
243 3.884944117242198 -0.721223 -17.1299 8 16 9 0.69 - - no Current
271 4.309234707520108 -0.650588 -16.8303 9 8 0 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 -17.130kcal/mol
Ligand efficiency (LE) -0.5907kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.639
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 394.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.58
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 111.59kcal/mol
Minimised FF energy 92.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 687.1Ų
Total solvent-accessible surface area of free ligand
BSA total 489.4Ų
Buried surface area upon binding
BSA apolar 417.1Ų
Hydrophobic contacts buried
BSA polar 72.3Ų
Polar contacts buried
Fraction buried 71.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3225.5Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1446.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)