FAIRMol

Z56821488

Pose ID 7332 Compound 2608 Pose 558

DB fairmolDocking 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 Z56821488

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
31.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.61, Jaccard 0.48, H-bond role recall 0.00
Burial
81%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.677 kcal/mol/HA) ✓ Good fit quality (FQ -6.46) ✓ Good H-bonds (4 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Very high strain energy (31.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-19.632
kcal/mol
LE
-0.677
kcal/mol/HA
Fit Quality
-6.46
FQ (Leeson)
HAC
29
heavy atoms
MW
447
Da
LogP
5.33
cLogP
Strain ΔE
31.0 kcal/mol
SASA buried
81%
Lipo contact
77% BSA apolar/total
SASA unbound
708 Ų
Apolar buried
442 Ų

Interaction summary

HB 4 HY 24 PI 5 CLASH 1

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 rank1.470Score-19.632
Inter norm-0.922Intra norm0.245
Top1000noExcludedno
Contacts16H-bonds4
Artifact reasongeometry warning; 9 clashes; 1 protein clash; high strain Δ 31.0
Residues
ASN125 GLN124 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU93 LEU95 PHE189 PHE190 PHE51 PHE74 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 overlap11Native recall0.61
Jaccard0.48RMSD-
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
530 0.5250301583940824 -1.13446 -30.5126 5 18 0 0.00 0.00 - no Open
558 1.4699525519425631 -0.921866 -19.6322 4 16 11 0.61 0.00 - no Current
536 1.9079564582586215 -0.936292 -22.7415 2 16 0 0.00 0.00 - no Open
563 2.0566042597876093 -0.771845 -14.9745 2 18 0 0.00 0.00 - no Open
532 2.1972836050937206 -0.843441 -14.8348 1 17 0 0.00 0.00 - no Open
564 2.626611580182352 -0.738634 -20.7231 7 15 0 0.00 0.00 - no Open
560 2.7895108040750816 -0.957168 -24.9089 7 18 0 0.00 0.00 - no Open
548 4.529608506315844 -1.15162 -28.6945 10 21 0 0.00 0.00 - no Open
541 5.26808969809745 -0.966454 -25.0402 8 18 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 -19.632kcal/mol
Ligand efficiency (LE) -0.6770kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.462
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 447.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.33
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -4.06kcal/mol
Minimised FF energy -35.04kcal/mol

SASA & burial

✓ computed
SASA (unbound) 708.2Ų
Total solvent-accessible surface area of free ligand
BSA total 575.9Ų
Buried surface area upon binding
BSA apolar 441.7Ų
Hydrophobic contacts buried
BSA polar 134.3Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1995.5Ų
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 938.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)