FAIRMol

Z30538241

Pose ID 7192 Compound 1575 Pose 418

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 Z30538241

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
28.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.72, Jaccard 0.59, H-bond role recall 0.40
Burial
78%
Hydrophobic fit
76%
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 (-1.119 kcal/mol/HA) ✓ Good fit quality (FQ -10.44) ✓ Good H-bonds (4 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (28.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-30.219
kcal/mol
LE
-1.119
kcal/mol/HA
Fit Quality
-10.44
FQ (Leeson)
HAC
27
heavy atoms
MW
442
Da
LogP
4.43
cLogP
Strain ΔE
28.0 kcal/mol
SASA buried
78%
Lipo contact
76% BSA apolar/total
SASA unbound
666 Ų
Apolar buried
391 Ų

Interaction summary

HB 4 HY 21 PI 3 CLASH 1
Final rank1.954Score-30.219
Inter norm-1.024Intra norm-0.095
Top1000noExcludedno
Contacts17H-bonds4
Artifact reasongeometry warning; 9 clashes; 1 protein clash; moderate strain Δ 28.0
Residues
ALA40 ASN125 GLN124 GLU192 GLY191 GLY39 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 PRO223 VAL187 VAL188 VAL221

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

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
Jaccard0.59RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue3HB residue recall0.75

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
430 -0.0614391518903218 -0.88649 -19.9172 0 15 1 0.06 0.00 - no Open
435 0.5680903416740758 -0.963063 -29.0312 4 15 0 0.00 0.00 - no Open
459 0.7235725175093064 -0.8047 -22.8393 5 12 0 0.00 0.00 - no Open
418 1.9543646085534971 -1.02442 -30.2191 4 17 13 0.72 0.40 - no Current
412 2.188955985382195 -1.06071 -27.7342 14 18 0 0.00 0.00 - no Open
414 4.84767311009483 -1.0679 -25.3261 11 21 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 -30.219kcal/mol
Ligand efficiency (LE) -1.1192kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.442
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 442.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.43
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -50.56kcal/mol
Minimised FF energy -78.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 665.7Ų
Total solvent-accessible surface area of free ligand
BSA total 516.7Ų
Buried surface area upon binding
BSA apolar 390.9Ų
Hydrophobic contacts buried
BSA polar 125.8Ų
Polar contacts buried
Fraction buried 77.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1888.8Ų
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 991.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)