FAIRMol

OSA_Lib_89

Pose ID 11015 Compound 3692 Pose 172

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OSA_Lib_89
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
38.0 kcal/mol
Protein clashes
0
Internal clashes
14
Native overlap
contact recall 0.92, Jaccard 0.58, H-bond role recall 1.00
Burial
77%
Hydrophobic fit
94%
Reason: 14 internal clashes
14 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (13/29 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 (-0.823 kcal/mol/HA) ✓ Good fit quality (FQ -8.23) ✓ Good H-bonds (3 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Very high strain energy (38.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-27.970
kcal/mol
LE
-0.823
kcal/mol/HA
Fit Quality
-8.23
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
0.57
cLogP
Final rank
2.7518
rank score
Inter norm
-0.697
normalised
Contacts
18
H-bonds 3
Strain ΔE
38.0 kcal/mol
SASA buried
77%
Lipo contact
94% BSA apolar/total
SASA unbound
758 Ų
Apolar buried
552 Ų

Interaction summary

HBD 2 HBA 1 HY 6 PI 2 CLASH 0

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
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 overlap11Native recall0.92
Jaccard0.58RMSD-
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
160 2.274473921979467 -0.709935 -28.6626 2 15 0 0.00 0.00 - no Open
172 2.7518473583458603 -0.69748 -27.9697 3 18 11 0.92 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 -27.970kcal/mol
Ligand efficiency (LE) -0.8226kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.231
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.57
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 234.02kcal/mol
Minimised FF energy 196.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 757.9Ų
Total solvent-accessible surface area of free ligand
BSA total 586.0Ų
Buried surface area upon binding
BSA apolar 552.0Ų
Hydrophobic contacts buried
BSA polar 34.0Ų
Polar contacts buried
Fraction buried 77.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6728.2Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2052.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)