FAIRMol

Z56768366

Pose ID 7295 Compound 194 Pose 521

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
T11
L. infantum SIR2 L. infantum
Ligand Z56768366

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 mixed SASA done
Strain ΔE
15.6 kcal/mol
Protein clashes
0
Internal clashes
13
Native overlap
contact recall 0.50, Jaccard 0.35, H-bond role recall 0.00
Burial
90%
Hydrophobic fit
83%
Reason: 13 internal clashes
13 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.916 kcal/mol/HA) ✓ Good fit quality (FQ -8.75) ✓ Good H-bonds (4 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (15.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-26.575
kcal/mol
LE
-0.916
kcal/mol/HA
Fit Quality
-8.75
FQ (Leeson)
HAC
29
heavy atoms
MW
426
Da
LogP
5.37
cLogP
Strain ΔE
15.6 kcal/mol
SASA buried
90%
Lipo contact
83% BSA apolar/total
SASA unbound
594 Ų
Apolar buried
444 Ų

Interaction summary

HB 4 HY 24 PI 3 CLASH 0

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
No clash · clashes detected for this pose.
Final rank1.818Score-26.575
Inter norm-0.898Intra norm-0.019
Top1000noExcludedno
Contacts17H-bonds4
Artifact reasongeometry warning; 13 clashes; 1 protein clash
Residues
ALA40 ARG52 ASN125 GLN124 GLY39 HIS144 ILE126 PHE189 PHE190 PHE51 PHE74 PRO70 SER218 THR71 VAL187 VAL188 VAL221

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap9Native recall0.50
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
487 1.088329866091016 -1.17165 -32.6657 5 19 0 0.00 0.00 - no Open
511 1.2374971441566485 -1.20348 -26.4937 4 18 0 0.00 0.00 - no Open
548 1.4904529892984921 -0.920653 -22.5653 9 17 0 0.00 0.00 - no Open
521 1.81825799653337 -0.897538 -26.5745 4 17 9 0.50 0.00 - no Current
565 2.2544588790717133 -0.826268 -25.3055 8 11 0 0.00 0.00 - no Open
530 2.3192700841994296 -0.96341 -25.2468 1 20 0 0.00 0.00 - no Open
512 2.4932728018700403 -1.10026 -30.6157 5 16 0 0.00 0.00 - no Open
541 2.508845732894417 -0.876449 -24.5843 1 18 0 0.00 0.00 - no Open
522 2.531497306555514 -0.838818 -22.236 1 15 1 0.06 0.00 - no Open
543 2.556193085876479 -0.766219 -16.5141 5 18 0 0.00 0.00 - no Open
503 2.6989153506438197 -0.909917 -24.0506 6 16 0 0.00 0.00 - no Open
508 3.0900948345735757 -0.897584 -21.3907 7 15 0 0.00 0.00 - no Open
516 3.307089045836197 -0.707354 -18.8371 3 12 0 0.00 0.00 - no Open
499 3.642356120158013 -1.12423 -30.5543 8 18 0 0.00 0.00 - no Open
511 3.6596004503079134 -0.851044 -25.8511 6 13 0 0.00 0.00 - no Open
504 4.110164392350293 -1.09071 -27.3774 9 16 0 0.00 0.00 - no Open
550 4.159361593789174 -0.833109 -22.8091 6 11 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 -26.575kcal/mol
Ligand efficiency (LE) -0.9164kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.747
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 425.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.37
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 22.01kcal/mol
Minimised FF energy 6.46kcal/mol

SASA & burial

✓ computed
SASA (unbound) 594.1Ų
Total solvent-accessible surface area of free ligand
BSA total 537.4Ų
Buried surface area upon binding
BSA apolar 443.8Ų
Hydrophobic contacts buried
BSA polar 93.6Ų
Polar contacts buried
Fraction buried 90.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1913.8Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 944.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)