FAIRMol

KB_Leish_48

Pose ID 10975 Compound 4505 Pose 132

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 KB_Leish_48
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
52.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.40, H-bond role recall 0.00
Burial
83%
Hydrophobic fit
86%
Reason: strain 52.7 kcal/mol
strain ΔE 52.7 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.648 kcal/mol/HA) ✓ Good fit quality (FQ -5.97) ✓ Good H-bonds (4 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Extreme strain energy (52.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-16.860
kcal/mol
LE
-0.648
kcal/mol/HA
Fit Quality
-5.97
FQ (Leeson)
HAC
26
heavy atoms
MW
368
Da
LogP
3.11
cLogP
Final rank
3.7205
rank score
Inter norm
-0.884
normalised
Contacts
16
H-bonds 5
Strain ΔE
52.7 kcal/mol
SASA buried
83%
Lipo contact
86% BSA apolar/total
SASA unbound
607 Ų
Apolar buried
433 Ų

Interaction summary

HBD 2 HBA 2 HY 6 PI 3 CLASH 3

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

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 overlap8Native recall0.67
Jaccard0.40RMSD-
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
100 1.1246538688751817 -0.926897 -24.2898 6 13 0 0.00 0.00 - no Open
109 1.8335540096090521 -1.35926 -31.2651 9 18 0 0.00 0.00 - no Open
132 3.7204895008794265 -0.883832 -16.8602 5 16 8 0.67 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 -16.860kcal/mol
Ligand efficiency (LE) -0.6485kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.975
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 367.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.11
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 52.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 84.01kcal/mol
Minimised FF energy 31.27kcal/mol

SASA & burial

✓ computed
SASA (unbound) 606.8Ų
Total solvent-accessible surface area of free ligand
BSA total 504.6Ų
Buried surface area upon binding
BSA apolar 433.0Ų
Hydrophobic contacts buried
BSA polar 71.7Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6505.6Ų
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 2075.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)