FAIRMol

Z49894309

Pose ID 11443 Compound 2288 Pose 600

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 Z49894309
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 mixed SASA done
Strain ΔE
18.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.33, Jaccard 0.18, H-bond role recall 0.00
Burial
80%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.966 kcal/mol/HA) ✓ Good fit quality (FQ -8.78) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (18.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.138
kcal/mol
LE
-0.966
kcal/mol/HA
Fit Quality
-8.78
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
3.73
cLogP
Final rank
2.1388
rank score
Inter norm
-0.970
normalised
Contacts
14
H-bonds 7
Strain ΔE
18.1 kcal/mol
SASA buried
80%
Lipo contact
73% BSA apolar/total
SASA unbound
594 Ų
Apolar buried
346 Ų

Interaction summary

HBD 1 HBA 4 HY 7 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap4Native recall0.33
Jaccard0.18RMSD-
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
574 1.1312051985470015 -0.939435 -19.2616 2 15 0 0.00 0.00 - no Open
576 1.7780358649461194 -1.28763 -30.539 5 16 0 0.00 0.00 - no Open
602 2.0507560126483133 -1.01307 -21.9618 11 15 0 0.00 0.00 - no Open
600 2.1388450417912015 -0.969677 -24.1377 7 14 4 0.33 0.00 - no Current
571 3.941488146223378 -1.11702 -30.045 6 14 0 0.00 0.00 - no Open
573 4.1861124646984695 -1.10317 -24.9592 7 13 0 0.00 0.00 - no Open
591 4.274920705282722 -0.942757 -23.3028 7 11 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 -24.138kcal/mol
Ligand efficiency (LE) -0.9655kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.777
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 354.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.73
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 71.46kcal/mol
Minimised FF energy 53.40kcal/mol

SASA & burial

✓ computed
SASA (unbound) 594.2Ų
Total solvent-accessible surface area of free ligand
BSA total 474.2Ų
Buried surface area upon binding
BSA apolar 346.3Ų
Hydrophobic contacts buried
BSA polar 127.8Ų
Polar contacts buried
Fraction buried 79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6426.1Ų
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 2084.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)