FAIRMol

OSA_Lib_17

Pose ID 11699 Compound 4449 Pose 178

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 OSA_Lib_17
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 high Native strong SASA done
Strain ΔE
25.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.71
Burial
58%
Hydrophobic fit
100%
Reason: no major geometry red flags detected
2 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (13/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.639 kcal/mol/HA) ✓ Good fit quality (FQ -6.23) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ High strain energy (25.2 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (11)
Score
-19.822
kcal/mol
LE
-0.639
kcal/mol/HA
Fit Quality
-6.23
FQ (Leeson)
HAC
31
heavy atoms
MW
460
Da
LogP
3.39
cLogP
Final rank
1.1860
rank score
Inter norm
-0.662
normalised
Contacts
11
H-bonds 2
Strain ΔE
25.2 kcal/mol
SASA buried
58%
Lipo contact
100% BSA apolar/total
SASA unbound
721 Ų
Apolar buried
420 Ų

Interaction summary

HBD 2 HY 4 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.

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: permissive.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap10Native recall0.77
Jaccard0.71RMSD-
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
178 1.1860405131815077 -0.662118 -19.8224 2 11 10 0.77 - - no Current
160 3.540175530346249 -0.829565 -23.7405 4 14 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 -19.822kcal/mol
Ligand efficiency (LE) -0.6394kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.230
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 460.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.39
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 167.26kcal/mol
Minimised FF energy 142.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 720.9Ų
Total solvent-accessible surface area of free ligand
BSA total 421.7Ų
Buried surface area upon binding
BSA apolar 420.1Ų
Hydrophobic contacts buried
BSA polar 1.6Ų
Polar contacts buried
Fraction buried 58.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3315.2Ų
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 1480.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)