FAIRMol

OSA_Lib_188

Pose ID 13082 Compound 5242 Pose 203

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OSA_Lib_188
PDB9IFH↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
30.3 kcal/mol
Protein clashes
0
Internal clashes
19
Native overlap
contact recall 0.88, Jaccard 0.50, H-bond role recall 0.00
Burial
59%
Hydrophobic fit
97%
Reason: 19 internal clashes
19 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.557 kcal/mol/HA) ✓ Good fit quality (FQ -5.71) ✓ Good burial (59% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Very high strain energy (30.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (19)
Score
-20.626
kcal/mol
LE
-0.557
kcal/mol/HA
Fit Quality
-5.71
FQ (Leeson)
HAC
37
heavy atoms
MW
503
Da
LogP
1.49
cLogP
Final rank
2.9000
rank score
Inter norm
-0.565
normalised
Contacts
13
H-bonds 2
Strain ΔE
30.3 kcal/mol
SASA buried
59%
Lipo contact
97% BSA apolar/total
SASA unbound
805 Ų
Apolar buried
458 Ų

Interaction summary

HBD 1 HBA 1 HY 5 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.50RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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: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
203 2.899955426537789 -0.564968 -20.6256 2 13 7 0.88 0.00 - 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 -20.626kcal/mol
Ligand efficiency (LE) -0.5574kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.707
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 502.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.49
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 232.97kcal/mol
Minimised FF energy 202.62kcal/mol

SASA & burial

✓ computed
SASA (unbound) 804.7Ų
Total solvent-accessible surface area of free ligand
BSA total 471.3Ų
Buried surface area upon binding
BSA apolar 458.0Ų
Hydrophobic contacts buried
BSA polar 13.2Ų
Polar contacts buried
Fraction buried 58.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3378.8Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1477.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)