FAIRMol

Z30858102

Pose ID 11937 Compound 1046 Pose 416

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 Z30858102
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
11.3 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.62, Jaccard 0.44
Burial
70%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.721 kcal/mol/HA) ✓ Good fit quality (FQ -6.55) ✓ Good H-bonds (3 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (11.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-18.027
kcal/mol
LE
-0.721
kcal/mol/HA
Fit Quality
-6.55
FQ (Leeson)
HAC
25
heavy atoms
MW
395
Da
LogP
3.17
cLogP
Final rank
2.5968
rank score
Inter norm
-0.839
normalised
Contacts
13
H-bonds 5
Strain ΔE
11.3 kcal/mol
SASA buried
70%
Lipo contact
74% BSA apolar/total
SASA unbound
616 Ų
Apolar buried
319 Ų

Interaction summary

HBD 2 HBA 1 HY 4 PI 2 CLASH 5

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 overlap8Native recall0.62
Jaccard0.44RMSD-
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
429 0.3580919713066338 -1.10627 -22.4548 5 15 0 0.00 - - no Open
369 0.8369236842974171 -1.2245 -29.9994 6 14 0 0.00 - - no Open
349 2.44111177040875 -1.12817 -25.6437 6 16 0 0.00 - - no Open
416 2.596782112753742 -0.83916 -18.0269 5 13 8 0.62 - - no Current
383 3.432930616002931 -1.59331 -37.0484 12 21 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 -18.027kcal/mol
Ligand efficiency (LE) -0.7211kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.555
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 394.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.17
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.30kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -77.44kcal/mol
Minimised FF energy -88.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 615.6Ų
Total solvent-accessible surface area of free ligand
BSA total 428.9Ų
Buried surface area upon binding
BSA apolar 318.9Ų
Hydrophobic contacts buried
BSA polar 110.0Ų
Polar contacts buried
Fraction buried 69.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3067.9Ų
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 1477.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)