FAIRMol

ulfkktlib_1165

Pose ID 11064 Compound 4776 Pose 221

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 ulfkktlib_1165
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
15.5 kcal/mol
Protein clashes
0
Internal clashes
7
Native overlap
contact recall 0.25, Jaccard 0.14, H-bond role recall 0.00
Burial
84%
Hydrophobic fit
90%
Reason: 7 internal clashes
7 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 ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.611 kcal/mol/HA) ✓ Good fit quality (FQ -12.27) ✓ Good H-bonds (3 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Moderate strain (15.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-25.781
kcal/mol
LE
-1.611
kcal/mol/HA
Fit Quality
-12.27
FQ (Leeson)
HAC
16
heavy atoms
MW
218
Da
LogP
0.54
cLogP
Final rank
2.9342
rank score
Inter norm
-1.465
normalised
Contacts
13
H-bonds 4
Strain ΔE
15.5 kcal/mol
SASA buried
84%
Lipo contact
90% BSA apolar/total
SASA unbound
435 Ų
Apolar buried
330 Ų

Interaction summary

HBD 3 HY 4 PI 0 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
No pi · π–π interactions detected for this pose.

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 overlap3Native recall0.25
Jaccard0.14RMSD-
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
221 2.9342485398659828 -1.46463 -25.781 4 13 3 0.25 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 -25.781kcal/mol
Ligand efficiency (LE) -1.6113kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.265
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 16HA

Physicochemical properties
Molecular weight 218.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.54
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 22.15kcal/mol
Minimised FF energy 6.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 434.9Ų
Total solvent-accessible surface area of free ligand
BSA total 364.5Ų
Buried surface area upon binding
BSA apolar 329.6Ų
Hydrophobic contacts buried
BSA polar 34.9Ų
Polar contacts buried
Fraction buried 83.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6370.3Ų
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 2084.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)