FAIRMol

Z46063496

Pose ID 7367 Compound 730 Pose 593

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 Z46063496

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
39.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.20
Burial
74%
Hydrophobic fit
85%
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 (-0.428 kcal/mol/HA) ✓ Good fit quality (FQ -4.25) ✓ Good H-bonds (3 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Very high strain energy (39.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Internal clashes (9)
Score
-14.133
kcal/mol
LE
-0.428
kcal/mol/HA
Fit Quality
-4.25
FQ (Leeson)
HAC
33
heavy atoms
MW
427
Da
LogP
6.23
cLogP
Strain ΔE
39.6 kcal/mol
SASA buried
74%
Lipo contact
85% BSA apolar/total
SASA unbound
742 Ų
Apolar buried
469 Ų

Interaction summary

HB 3 HY 24 PI 5 CLASH 3

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 rank0.779Score-14.133
Inter norm-0.778Intra norm0.349
Top1000noExcludedno
Contacts13H-bonds3
Artifact reasongeometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 39.6
Residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE74 PRO223 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 overlap13Native recall0.72
Jaccard0.72RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
593 0.7785957291590968 -0.777704 -14.1335 3 13 13 0.72 0.20 - no Current
582 1.0286714930070224 -0.782535 -22.8956 3 18 0 0.00 0.00 - no Open
610 1.9372670138204615 -0.751138 -24.4977 1 15 0 0.00 0.00 - no Open
573 1.9898847164698026 -1.00128 -33.2856 3 23 0 0.00 0.00 - no Open
572 2.7259737210557753 -0.686007 -20.471 3 16 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 -14.133kcal/mol
Ligand efficiency (LE) -0.4283kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.249
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.23
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.55kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 101.44kcal/mol
Minimised FF energy 61.88kcal/mol

SASA & burial

✓ computed
SASA (unbound) 742.5Ų
Total solvent-accessible surface area of free ligand
BSA total 549.2Ų
Buried surface area upon binding
BSA apolar 469.1Ų
Hydrophobic contacts buried
BSA polar 80.1Ų
Polar contacts buried
Fraction buried 74.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2042.9Ų
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 992.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)