FAIRMol

Z31233831

Pose ID 11423 Compound 2983 Pose 580

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 Z31233831
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
16.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.75, Jaccard 0.50, H-bond role recall 1.00
Burial
81%
Hydrophobic fit
65%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.946 kcal/mol/HA) ✓ Good fit quality (FQ -8.47) ✓ Good H-bonds (5 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Moderate strain (16.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-22.695
kcal/mol
LE
-0.946
kcal/mol/HA
Fit Quality
-8.47
FQ (Leeson)
HAC
24
heavy atoms
MW
362
Da
LogP
2.61
cLogP
Final rank
3.9906
rank score
Inter norm
-0.927
normalised
Contacts
15
H-bonds 9
Strain ΔE
16.2 kcal/mol
SASA buried
81%
Lipo contact
65% BSA apolar/total
SASA unbound
597 Ų
Apolar buried
316 Ų

Interaction summary

HBD 1 HBA 4 HY 6 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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 overlap9Native recall0.75
Jaccard0.50RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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
555 0.39003456282192794 -1.39126 -33.3601 6 19 0 0.00 0.00 - no Open
583 2.5837388338251532 -1.04382 -26.7692 12 16 0 0.00 0.00 - no Open
557 2.7210978570572726 -1.0824 -24.7094 12 16 0 0.00 0.00 - no Open
568 3.7202995979428017 -0.8048 -20.0454 5 11 0 0.00 0.00 - no Open
580 3.9905888121859596 -0.927332 -22.6946 9 15 9 0.75 1.00 - no Current
553 4.601229570234639 -1.21585 -27.9472 14 18 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 -22.695kcal/mol
Ligand efficiency (LE) -0.9456kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.474
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 362.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.61
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -94.29kcal/mol
Minimised FF energy -110.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 596.8Ų
Total solvent-accessible surface area of free ligand
BSA total 485.3Ų
Buried surface area upon binding
BSA apolar 316.4Ų
Hydrophobic contacts buried
BSA polar 168.9Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6417.1Ų
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 2061.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)