FAIRMol

Z31546448

Pose ID 6456 Compound 1835 Pose 360

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 Z31546448

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
43.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Burial
60%
Hydrophobic fit
69%
Reason: strain 43.5 kcal/mol
strain ΔE 43.5 kcal/mol 2 protein-contact clashes 85% of hydrophobic surface is solvent-exposed (17/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.695 kcal/mol/HA) ✓ Good fit quality (FQ -6.90) ✓ Strong H-bond network (10 bonds) ✓ Good burial (60% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Extreme strain energy (43.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (11) ✗ Many internal clashes (10)
Score
-22.946
kcal/mol
LE
-0.695
kcal/mol/HA
Fit Quality
-6.90
FQ (Leeson)
HAC
33
heavy atoms
MW
514
Da
LogP
1.15
cLogP
Final rank
2.2184
rank score
Inter norm
-0.755
normalised
Contacts
14
H-bonds 11
Strain ΔE
43.5 kcal/mol
SASA buried
60%
Lipo contact
69% BSA apolar/total
SASA unbound
734 Ų
Apolar buried
305 Ų

Interaction summary

HBA 10 HY 1 PI 1 CLASH 2

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 overlap13Native recall0.76
Jaccard0.72RMSD-
HB strict6Strict recall0.46
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
394 1.663146631070567 -0.733808 -21.4 2 11 0 0.00 0.00 - no Open
360 2.218437220773212 -0.755466 -22.9464 11 14 13 0.76 0.36 - no Current
386 4.4701261769287655 -0.962162 -23.3 11 24 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.946kcal/mol
Ligand efficiency (LE) -0.6953kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.899
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 513.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.15
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 43.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 69.97kcal/mol
Minimised FF energy 26.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 734.3Ų
Total solvent-accessible surface area of free ligand
BSA total 443.9Ų
Buried surface area upon binding
BSA apolar 304.9Ų
Hydrophobic contacts buried
BSA polar 139.0Ų
Polar contacts buried
Fraction buried 60.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2289.3Ų
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 655.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)