FAIRMol

Z56919893

Pose ID 6483 Compound 1918 Pose 387

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 Z56919893

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 medium Native strong SASA done
Strain ΔE
28.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.64
Burial
74%
Hydrophobic fit
58%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.155 kcal/mol/HA) ✓ Good fit quality (FQ -10.35) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (74% SASA buried) ✗ High strain energy (28.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-27.709
kcal/mol
LE
-1.155
kcal/mol/HA
Fit Quality
-10.35
FQ (Leeson)
HAC
24
heavy atoms
MW
369
Da
LogP
0.79
cLogP
Final rank
4.4158
rank score
Inter norm
-1.279
normalised
Contacts
16
H-bonds 14
Strain ΔE
28.3 kcal/mol
SASA buried
74%
Lipo contact
58% BSA apolar/total
SASA unbound
614 Ų
Apolar buried
265 Ų

Interaction summary

HBD 2 HBA 8 HY 2 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 8.

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: permissive.
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 strict7Strict recall0.54
HB same residue+role7HB role recall0.64
HB same residue8HB residue recall0.73

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
374 2.0865146822246143 -1.38198 -34.324 7 19 0 0.00 0.00 - no Open
413 2.6943961769928566 -0.984124 -21.2873 11 16 0 0.00 0.00 - no Open
410 2.7399256456858576 -1.07947 -26.8497 10 12 0 0.00 0.00 - no Open
459 3.458566031907076 -1.03078 -25.5076 9 15 0 0.00 0.00 - no Open
392 3.7441207624658626 -1.27643 -28.7503 11 17 5 0.29 0.27 - no Open
387 4.41582415185168 -1.27937 -27.7085 14 16 15 0.88 0.64 - 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 -27.709kcal/mol
Ligand efficiency (LE) -1.1545kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.347
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 369.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.79
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.82kcal/mol
Minimised FF energy 2.56kcal/mol

SASA & burial

✓ computed
SASA (unbound) 614.0Ų
Total solvent-accessible surface area of free ligand
BSA total 456.3Ų
Buried surface area upon binding
BSA apolar 265.0Ų
Hydrophobic contacts buried
BSA polar 191.3Ų
Polar contacts buried
Fraction buried 74.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 58.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2179.7Ų
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 644.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)