FAIRMol

OSA_Lib_276

Pose ID 11035 Compound 4797 Pose 192

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_276
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
Weak or marginal quality
Binding strong Geometry high Native mixed SASA done
Strain ΔE
14.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.50, Jaccard 0.29, H-bond role recall 0.00
Burial
78%
Hydrophobic fit
100%
Reason: no major geometry red flags detected
1 protein-contact 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 (-0.883 kcal/mol/HA) ✓ Good fit quality (FQ -7.79) ✓ Good H-bonds (3 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ Moderate strain (14.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-20.312
kcal/mol
LE
-0.883
kcal/mol/HA
Fit Quality
-7.79
FQ (Leeson)
HAC
23
heavy atoms
MW
308
Da
LogP
1.47
cLogP
Final rank
3.8605
rank score
Inter norm
-0.967
normalised
Contacts
15
H-bonds 3
Strain ΔE
14.9 kcal/mol
SASA buried
78%
Lipo contact
100% BSA apolar/total
SASA unbound
556 Ų
Apolar buried
431 Ų

Interaction summary

HBD 3 HY 7 PI 1 CLASH 1

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap6Native recall0.50
Jaccard0.29RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
192 3.8604500133569646 -0.966822 -20.3117 3 15 6 0.50 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 -20.312kcal/mol
Ligand efficiency (LE) -0.8831kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.794
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 308.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.47
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.88kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 172.68kcal/mol
Minimised FF energy 157.79kcal/mol

SASA & burial

✓ computed
SASA (unbound) 555.6Ų
Total solvent-accessible surface area of free ligand
BSA total 431.0Ų
Buried surface area upon binding
BSA apolar 430.9Ų
Hydrophobic contacts buried
BSA polar 0.0Ų
Polar contacts buried
Fraction buried 77.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6536.0Ų
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 2082.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)