FAIRMol

Z31183768

Pose ID 6499 Compound 45 Pose 403

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 Z31183768

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
29.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.68, H-bond role recall 0.36
Burial
61%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.795 kcal/mol/HA) ✓ Good fit quality (FQ -7.67) ✓ Strong H-bond network (13 bonds) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ High strain energy (29.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.842
kcal/mol
LE
-0.795
kcal/mol/HA
Fit Quality
-7.67
FQ (Leeson)
HAC
30
heavy atoms
MW
461
Da
LogP
4.98
cLogP
Strain ΔE
29.1 kcal/mol
SASA buried
61%
Lipo contact
75% BSA apolar/total
SASA unbound
687 Ų
Apolar buried
315 Ų

Interaction summary

HB 13 HY 3 PI 3 CLASH 2

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.806Score-23.842
Inter norm-0.820Intra norm0.026
Top1000noExcludedno
Contacts15H-bonds13
Artifact reasongeometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 29.1
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLU138 GLY73 HIS105 HIS14 HIS141 LEU136 THR74 TYR49

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
Jaccard0.68RMSD-
HB strict6Strict recall0.46
HB same residue+role4HB role recall0.36
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
491 0.6568242934034779 -0.855812 -26.9155 1 19 0 0.00 0.00 - no Open
461 1.4757152030497325 -0.727168 -18.8759 4 13 0 0.00 0.00 - no Open
419 2.301587904267888 -0.810249 -24.2859 5 12 0 0.00 0.00 - no Open
482 2.4509505637358693 -0.954137 -28.3986 5 15 0 0.00 0.00 - no Open
397 2.6910133316567784 -1.10832 -33.2889 9 20 0 0.00 0.00 - no Open
433 3.1237119935793745 -1.03561 -30.7711 8 19 0 0.00 0.00 - no Open
403 3.806388656164234 -0.820277 -23.8419 13 15 13 0.76 0.36 - no Current
434 3.821146497143834 -0.80197 -21.889 8 11 0 0.00 0.00 - no Open
396 3.989000081121798 -0.947387 -21.9904 7 10 0 0.00 0.00 - no Open
519 4.4009244236670835 -0.83158 -24.0403 6 14 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 -23.842kcal/mol
Ligand efficiency (LE) -0.7947kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.666
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 461.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.98
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 12.24kcal/mol
Minimised FF energy -16.82kcal/mol

SASA & burial

✓ computed
SASA (unbound) 686.6Ų
Total solvent-accessible surface area of free ligand
BSA total 421.9Ų
Buried surface area upon binding
BSA apolar 314.9Ų
Hydrophobic contacts buried
BSA polar 107.0Ų
Polar contacts buried
Fraction buried 61.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2248.4Ų
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 699.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)