FAIRMol

OSA_Lib_188

Pose ID 11019 Compound 4746 Pose 176

DB SELECTIONDocking 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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OSA_Lib_188
PDB5S9T↗

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
33.0 kcal/mol
Protein clashes
0
Internal clashes
18
Native overlap
contact recall 0.75, Jaccard 0.45, H-bond role recall 1.00
Burial
82%
Hydrophobic fit
94%
Reason: 18 internal clashes
18 intramolecular clashes 47% of hydrophobic surface appears solvent-exposed (15/32 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.577 kcal/mol/HA) ✓ Good fit quality (FQ -5.91) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Very high strain energy (33.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-21.352
kcal/mol
LE
-0.577
kcal/mol/HA
Fit Quality
-5.91
FQ (Leeson)
HAC
37
heavy atoms
MW
502
Da
LogP
2.91
cLogP
Final rank
2.5177
rank score
Inter norm
-0.611
normalised
Contacts
17
H-bonds 1
Strain ΔE
33.0 kcal/mol
SASA buried
82%
Lipo contact
94% BSA apolar/total
SASA unbound
835 Ų
Apolar buried
644 Ų

Interaction summary

HBA 1 HY 8 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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
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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap9Native recall0.75
Jaccard0.45RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
176 2.517725091455263 -0.611398 -21.3517 1 17 9 0.75 1.00 - 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 -21.352kcal/mol
Ligand efficiency (LE) -0.5771kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.908
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 37HA

Physicochemical properties
Molecular weight 501.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.91
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 180.03kcal/mol
Minimised FF energy 146.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 835.4Ų
Total solvent-accessible surface area of free ligand
BSA total 682.9Ų
Buried surface area upon binding
BSA apolar 643.7Ų
Hydrophobic contacts buried
BSA polar 39.1Ų
Polar contacts buried
Fraction buried 81.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6795.8Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2062.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)