FAIRMol

Z49539320

Pose ID 6592 Compound 3375 Pose 496

DB SELECTIONDocking 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 Z49539320

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
9.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.36
Burial
78%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes 54% of hydrophobic surface appears solvent-exposed (7/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.356 kcal/mol/HA) ✓ Good fit quality (FQ -10.87) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (9.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-24.412
kcal/mol
LE
-1.356
kcal/mol/HA
Fit Quality
-10.87
FQ (Leeson)
HAC
18
heavy atoms
MW
242
Da
LogP
2.25
cLogP
Final rank
1.6272
rank score
Inter norm
-1.415
normalised
Contacts
16
H-bonds 7
Strain ΔE
9.1 kcal/mol
SASA buried
78%
Lipo contact
81% BSA apolar/total
SASA unbound
496 Ų
Apolar buried
312 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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
Jaccard0.83RMSD-
HB strict4Strict recall0.31
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
520 1.0099013821183984 -1.3392 -23.1404 9 13 0 0.00 0.00 - no Open
496 1.6271997530033997 -1.41466 -24.4118 7 16 15 0.88 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 -24.412kcal/mol
Ligand efficiency (LE) -1.3562kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.869
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 242.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.25
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 9.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 56.52kcal/mol
Minimised FF energy 47.38kcal/mol

SASA & burial

✓ computed
SASA (unbound) 495.6Ų
Total solvent-accessible surface area of free ligand
BSA total 386.1Ų
Buried surface area upon binding
BSA apolar 312.2Ų
Hydrophobic contacts buried
BSA polar 73.9Ų
Polar contacts buried
Fraction buried 77.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2188.2Ų
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 650.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)