FAIRMol

Z45561222

Pose ID 6679 Compound 3516 Pose 583

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 Z45561222

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
31.8 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.82, Jaccard 0.82, H-bond role recall 0.45
Burial
67%
Hydrophobic fit
80%
Reason: 10 internal clashes
10 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 (-0.818 kcal/mol/HA) ✓ Good fit quality (FQ -7.44) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (31.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-20.451
kcal/mol
LE
-0.818
kcal/mol/HA
Fit Quality
-7.44
FQ (Leeson)
HAC
25
heavy atoms
MW
365
Da
LogP
2.60
cLogP
Final rank
4.0726
rank score
Inter norm
-0.977
normalised
Contacts
14
H-bonds 9
Strain ΔE
31.8 kcal/mol
SASA buried
67%
Lipo contact
80% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
336 Ų

Interaction summary

HBD 1 HBA 8 HY 3 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 overlap14Native recall0.82
Jaccard0.82RMSD-
HB strict7Strict recall0.54
HB same residue+role5HB role recall0.45
HB same residue6HB residue recall0.55

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
583 4.072556394835777 -0.976856 -20.4514 9 14 14 0.82 0.45 - 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 -20.451kcal/mol
Ligand efficiency (LE) -0.8181kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.437
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 365.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.60
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 57.22kcal/mol
Minimised FF energy 25.40kcal/mol

SASA & burial

✓ computed
SASA (unbound) 626.7Ų
Total solvent-accessible surface area of free ligand
BSA total 417.8Ų
Buried surface area upon binding
BSA apolar 336.5Ų
Hydrophobic contacts buried
BSA polar 81.3Ų
Polar contacts buried
Fraction buried 66.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2240.3Ų
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 679.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)