FAIRMol

Z56174686

Pose ID 7321 Compound 3834 Pose 547

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 Z56174686

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
33.0 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.80
Burial
66%
Hydrophobic fit
85%
Reason: 8 internal clashes
8 protein-contact clashes 8 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.834 kcal/mol/HA) ✓ Good fit quality (FQ -7.78) ✓ Good H-bonds (4 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Very high strain energy (33.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-22.522
kcal/mol
LE
-0.834
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
27
heavy atoms
MW
359
Da
LogP
4.98
cLogP
Final rank
5.1222
rank score
Inter norm
-0.905
normalised
Contacts
12
H-bonds 7
Strain ΔE
33.0 kcal/mol
SASA buried
66%
Lipo contact
85% BSA apolar/total
SASA unbound
613 Ų
Apolar buried
345 Ų

Interaction summary

HBD 1 HBA 3 HY 6 PI 2 CLASH 8

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap12Native recall0.67
Jaccard0.67RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall0.80
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
523 1.9770750919864561 -1.22901 -30.7727 4 18 0 0.00 0.00 - no Open
540 3.2335647982356064 -0.702093 -17.4846 6 10 0 0.00 0.00 - no Open
547 5.122227176865708 -0.904504 -22.5224 7 12 12 0.67 0.80 - no Current
547 5.276058909362068 -0.951382 -23.9512 7 13 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 -22.522kcal/mol
Ligand efficiency (LE) -0.8342kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.782
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 359.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.98
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.04kcal/mol
Minimised FF energy 11.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 612.9Ų
Total solvent-accessible surface area of free ligand
BSA total 407.1Ų
Buried surface area upon binding
BSA apolar 344.6Ų
Hydrophobic contacts buried
BSA polar 62.5Ų
Polar contacts buried
Fraction buried 66.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1934.2Ų
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 996.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)