FAIRMol

TC426

Pose ID 11777 Compound 1339 Pose 256

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 TC426
PDB6RB5↗

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
13.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.62, Jaccard 0.47
Burial
64%
Hydrophobic fit
72%
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 (-0.759 kcal/mol/HA) ✓ Good fit quality (FQ -6.99) ✓ Strong H-bond network (6 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Moderate strain (13.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-19.736
kcal/mol
LE
-0.759
kcal/mol/HA
Fit Quality
-6.99
FQ (Leeson)
HAC
26
heavy atoms
MW
352
Da
LogP
0.38
cLogP
Strain ΔE
13.4 kcal/mol
SASA buried
64%
Lipo contact
72% BSA apolar/total
SASA unbound
626 Ų
Apolar buried
287 Ų

Interaction summary

HB 6 HY 17 PI 3 CLASH 3

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

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.583Score-19.736
Inter norm-0.794Intra norm0.035
Top1000noExcludedno
Contacts12H-bonds6
Artifact reasongeometry warning; 9 clashes; 2 protein clashes
Residues
GLU18 GLY13 GLY49 ILE339 LEU17 MET113 SER109 SER14 THR335 TRP21 TYR110 VAL53

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 overlap8Native recall0.62
Jaccard0.47RMSD-
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
233 0.14653933344419917 -1.03183 -21.6106 3 17 0 0.00 - - no Open
280 2.78266335530566 -1.02791 -25.0018 4 20 0 0.00 - - no Open
205 3.0538717605189416 -1.08565 -24.0703 8 17 0 0.00 - - no Open
256 3.583257971760246 -0.793938 -19.7364 6 12 8 0.62 - - no Current
285 4.433840347685919 -0.758283 -19.0409 8 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 -19.736kcal/mol
Ligand efficiency (LE) -0.7591kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.994
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 352.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.38
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.44kcal/mol
Minimised FF energy 51.06kcal/mol

SASA & burial

✓ computed
SASA (unbound) 625.7Ų
Total solvent-accessible surface area of free ligand
BSA total 397.5Ų
Buried surface area upon binding
BSA apolar 287.1Ų
Hydrophobic contacts buried
BSA polar 110.3Ų
Polar contacts buried
Fraction buried 63.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3100.7Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1477.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)