FAIRMol

Z193095380

Pose ID 6591 Compound 3407 Pose 495

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
T10
L. infantum R5P L. infantum
Ligand Z193095380

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
34.3 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.88, Jaccard 0.88, H-bond role recall 0.55
Burial
69%
Hydrophobic fit
78%
Reason: 8 internal clashes
8 intramolecular clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.072 kcal/mol/HA) ✓ Good fit quality (FQ -9.46) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Very high strain energy (34.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-24.650
kcal/mol
LE
-1.072
kcal/mol/HA
Fit Quality
-9.46
FQ (Leeson)
HAC
23
heavy atoms
MW
333
Da
LogP
2.67
cLogP
Final rank
2.3307
rank score
Inter norm
-1.118
normalised
Contacts
15
H-bonds 10
Strain ΔE
34.3 kcal/mol
SASA buried
69%
Lipo contact
78% BSA apolar/total
SASA unbound
573 Ų
Apolar buried
308 Ų

Interaction summary

HBA 9 HY 2 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap15Native recall0.88
Jaccard0.88RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
495 2.330676646714165 -1.1177 -24.6497 10 15 15 0.88 0.55 - 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 -24.650kcal/mol
Ligand efficiency (LE) -1.0717kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.459
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.67
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -14.68kcal/mol
Minimised FF energy -49.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 572.8Ų
Total solvent-accessible surface area of free ligand
BSA total 395.5Ų
Buried surface area upon binding
BSA apolar 307.5Ų
Hydrophobic contacts buried
BSA polar 88.0Ų
Polar contacts buried
Fraction buried 69.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2217.2Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 684.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)