FAIRMol

Z275022626

Pose ID 11305 Compound 1770 Pose 462

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 Z275022626
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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
17.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.40, H-bond role recall 0.00
Burial
80%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.379
ADMET + ECO + DL
ADMETscore (GDS)
0.387
absorption · distr. · metab.
DLscore
0.421
drug-likeness
P(SAFE)
0.77
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.854 kcal/mol/HA) ✓ Good fit quality (FQ -7.87) ✓ Good H-bonds (3 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (17.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.204
kcal/mol
LE
-0.854
kcal/mol/HA
Fit Quality
-7.87
FQ (Leeson)
HAC
26
heavy atoms
MW
399
Da
LogP
4.85
cLogP
Final rank
1.8416
rank score
Inter norm
-0.854
normalised
Contacts
16
H-bonds 5
Strain ΔE
17.2 kcal/mol
SASA buried
80%
Lipo contact
69% BSA apolar/total
SASA unbound
645 Ų
Apolar buried
356 Ų

Interaction summary

HBD 1 HBA 2 HY 6 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
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
415 0.7067403089329425 -1.2582 -30.6077 8 15 0 0.00 0.00 - no Open
416 1.0913425355892699 -0.855067 -20.4389 3 11 0 0.00 0.00 - no Open
414 1.1639069284048813 -1.1191 -26.8464 3 12 0 0.00 0.00 - no Open
462 1.841593328223823 -0.854383 -22.2042 5 16 8 0.67 0.00 - no Current
401 1.97218672047719 -1.08105 -22.5838 4 16 0 0.00 0.00 - no Open
441 2.322335104540528 -0.789116 -18.7871 5 12 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.204kcal/mol
Ligand efficiency (LE) -0.8540kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.868
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 398.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.85
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.94kcal/mol
Minimised FF energy 26.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 645.4Ų
Total solvent-accessible surface area of free ligand
BSA total 514.1Ų
Buried surface area upon binding
BSA apolar 355.8Ų
Hydrophobic contacts buried
BSA polar 158.2Ų
Polar contacts buried
Fraction buried 79.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6467.2Ų
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 2053.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)