FAIRMol

Z57676781

Pose ID 11496 Compound 1853 Pose 653

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 Z57676781
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 strong SASA done
Strain ΔE
7.7 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.67, Jaccard 0.35, H-bond role recall 0.00
Burial
87%
Hydrophobic fit
78%
Reason: 2 severe internal clashes, 7 internal clashes
2 severe internal clashes 7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.7 kcal/mol) ✓ Excellent LE (-0.855 kcal/mol/HA) ✓ Good fit quality (FQ -7.67) ✓ Good H-bonds (5 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-20.527
kcal/mol
LE
-0.855
kcal/mol/HA
Fit Quality
-7.67
FQ (Leeson)
HAC
24
heavy atoms
MW
379
Da
LogP
4.77
cLogP
Final rank
4.5140
rank score
Inter norm
-0.960
normalised
Contacts
19
H-bonds 7
Strain ΔE
7.7 kcal/mol
SASA buried
87%
Lipo contact
78% BSA apolar/total
SASA unbound
597 Ų
Apolar buried
403 Ų

Interaction summary

HBA 5 HY 7 PI 5 CLASH 7 Severe 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.35RMSD-
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
646 1.7793144131990835 -1.06676 -25.5714 3 10 0 0.00 0.00 - no Open
640 2.8232917357122225 -0.945054 -19.5474 2 12 0 0.00 0.00 - no Open
653 4.513969588477552 -0.960122 -20.5267 7 19 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 -20.527kcal/mol
Ligand efficiency (LE) -0.8553kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.665
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 379.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.77
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 81.62kcal/mol
Minimised FF energy 73.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 596.8Ų
Total solvent-accessible surface area of free ligand
BSA total 516.7Ų
Buried surface area upon binding
BSA apolar 402.9Ų
Hydrophobic contacts buried
BSA polar 113.8Ų
Polar contacts buried
Fraction buried 86.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6477.9Ų
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 2068.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)