FAIRMol

Z18538968

Pose ID 6599 Compound 3566 Pose 503

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 Z18538968

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
27.9 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.36
Burial
77%
Hydrophobic fit
80%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 63% of hydrophobic surface is solvent-exposed (12/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.893 kcal/mol/HA) ✓ Good fit quality (FQ -8.33) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (27.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-24.114
kcal/mol
LE
-0.893
kcal/mol/HA
Fit Quality
-8.33
FQ (Leeson)
HAC
27
heavy atoms
MW
374
Da
LogP
1.97
cLogP
Final rank
4.8564
rank score
Inter norm
-1.026
normalised
Contacts
17
H-bonds 14
Strain ΔE
27.9 kcal/mol
SASA buried
77%
Lipo contact
80% BSA apolar/total
SASA unbound
615 Ų
Apolar buried
379 Ų

Interaction summary

HBD 1 HBA 7 HY 3 PI 1 CLASH 7

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

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 overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict5Strict recall0.38
HB same residue+role4HB role recall0.36
HB same residue5HB residue recall0.45

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
503 4.85636691216067 -1.02595 -24.1137 14 17 16 0.94 0.36 - 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 -24.114kcal/mol
Ligand efficiency (LE) -0.8931kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.332
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 374.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.97
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -78.78kcal/mol
Minimised FF energy -106.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 615.1Ų
Total solvent-accessible surface area of free ligand
BSA total 473.7Ų
Buried surface area upon binding
BSA apolar 378.6Ų
Hydrophobic contacts buried
BSA polar 95.1Ų
Polar contacts buried
Fraction buried 77.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2271.3Ų
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 644.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)