FAIRMol

Z275022626

Pose ID 7175 Compound 1770 Pose 401

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 Z275022626

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
24.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.83, Jaccard 0.79, H-bond role recall 0.20
Burial
79%
Hydrophobic fit
69%
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 (-0.869 kcal/mol/HA) ✓ Good fit quality (FQ -8.00) ✓ Good H-bonds (4 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (24.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-22.584
kcal/mol
LE
-0.869
kcal/mol/HA
Fit Quality
-8.00
FQ (Leeson)
HAC
26
heavy atoms
MW
399
Da
LogP
4.85
cLogP
Strain ΔE
24.7 kcal/mol
SASA buried
79%
Lipo contact
69% BSA apolar/total
SASA unbound
664 Ų
Apolar buried
365 Ų

Interaction summary

HB 4 HY 24 PI 5 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 rank1.972Score-22.584
Inter norm-1.081Intra norm0.212
Top1000noExcludedno
Contacts16H-bonds4
Artifact reasongeometry warning; 7 clashes; 1 protein clash; moderate strain Δ 24.7
Residues
ASN193 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE199 PHE51 PHE74 PRO223 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 overlap15Native recall0.83
Jaccard0.79RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue2HB residue recall0.50

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
415 0.7067403089329425 -1.2582 -30.6077 8 15 0 0.00 0.00 - no Open
416 1.0913425355892699 -0.855067 -20.4389 3 11 0 0.00 0.00 - no Open
414 1.1639069284048813 -1.1191 -26.8464 3 12 1 0.06 0.00 - no Open
462 1.841593328223823 -0.854383 -22.2042 5 16 0 0.00 0.00 - no Open
401 1.97218672047719 -1.08105 -22.5838 4 16 15 0.83 0.20 - no Current
441 2.322335104540528 -0.789116 -18.7871 5 12 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 -22.584kcal/mol
Ligand efficiency (LE) -0.8686kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.003
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 398.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.85
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.47kcal/mol
Minimised FF energy 26.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 664.0Ų
Total solvent-accessible surface area of free ligand
BSA total 527.3Ų
Buried surface area upon binding
BSA apolar 365.4Ų
Hydrophobic contacts buried
BSA polar 161.9Ų
Polar contacts buried
Fraction buried 79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1893.3Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 940.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)