FAIRMol

Z25403655

Pose ID 7352 Compound 2987 Pose 578

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 Z25403655

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 strong SASA done
Strain ΔE
24.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.83, Jaccard 0.75, H-bond role recall 0.60
Burial
78%
Hydrophobic fit
62%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.853 kcal/mol/HA) ✓ Good fit quality (FQ -8.14) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (62%) ✗ High strain energy (24.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.743
kcal/mol
LE
-0.853
kcal/mol/HA
Fit Quality
-8.14
FQ (Leeson)
HAC
29
heavy atoms
MW
433
Da
LogP
2.66
cLogP
Strain ΔE
24.5 kcal/mol
SASA buried
78%
Lipo contact
62% BSA apolar/total
SASA unbound
699 Ų
Apolar buried
336 Ų

Interaction summary

HB 7 HY 19 PI 0 CLASH 6

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank2.924Score-24.743
Inter norm-0.818Intra norm-0.035
Top1000noExcludedno
Contacts17H-bonds7
Artifact reasongeometry warning; 6 clashes; 1 protein clash; moderate strain Δ 24.5
Residues
ASN193 GLN124 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 PRO223 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 overlap15Native recall0.83
Jaccard0.75RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
560 0.4219802112234943 -1.115 -30.3827 5 14 0 0.00 0.00 - no Open
562 1.4283150224008307 -0.752873 -21.3542 9 10 0 0.00 0.00 - no Open
587 1.5034175836679107 -0.759669 -18.4209 8 12 0 0.00 0.00 - no Open
564 2.3157924979606697 -0.873015 -23.9565 4 14 0 0.00 0.00 - no Open
573 2.917700286713863 -0.733702 -21.1866 8 12 0 0.00 0.00 - no Open
578 2.9238356039284867 -0.81816 -24.7433 7 17 15 0.83 0.60 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.743kcal/mol
Ligand efficiency (LE) -0.8532kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.145
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 432.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.66
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 39.50kcal/mol
Minimised FF energy 15.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.3Ų
Total solvent-accessible surface area of free ligand
BSA total 544.2Ų
Buried surface area upon binding
BSA apolar 335.8Ų
Hydrophobic contacts buried
BSA polar 208.4Ų
Polar contacts buried
Fraction buried 77.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 61.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1901.8Ų
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 961.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)