FAIRMol

Z104497306

Pose ID 7254 Compound 2679 Pose 480

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 Z104497306

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
8.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.72, Jaccard 0.68, H-bond role recall 0.60
Burial
92%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (8.0 kcal/mol) ✓ Excellent LE (-1.347 kcal/mol/HA) ✓ Good fit quality (FQ -10.80) ✓ Good H-bonds (4 bonds) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.247
kcal/mol
LE
-1.347
kcal/mol/HA
Fit Quality
-10.80
FQ (Leeson)
HAC
18
heavy atoms
MW
265
Da
LogP
0.45
cLogP
Final rank
2.4434
rank score
Inter norm
-1.424
normalised
Contacts
14
H-bonds 5
Strain ΔE
8.0 kcal/mol
SASA buried
92%
Lipo contact
74% BSA apolar/total
SASA unbound
472 Ų
Apolar buried
317 Ų

Interaction summary

HBD 2 HBA 2 HY 6 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
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
Jaccard0.68RMSD-
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
454 -0.21749554397758344 -1.75178 -24.6391 12 16 0 0.00 0.00 - no Open
480 2.44337014472352 -1.42438 -24.2473 5 14 13 0.72 0.60 - no Current
465 2.7704179659118466 -1.51719 -23.8017 14 18 0 0.00 0.00 - no Open
466 4.00752394528947 -1.47405 -18.6377 16 17 0 0.00 0.00 - no Open
472 4.108278491893934 -1.92763 -25.3542 12 20 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 -24.247kcal/mol
Ligand efficiency (LE) -1.3471kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.796
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 265.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.45
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -182.49kcal/mol
Minimised FF energy -190.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 472.0Ų
Total solvent-accessible surface area of free ligand
BSA total 432.2Ų
Buried surface area upon binding
BSA apolar 317.5Ų
Hydrophobic contacts buried
BSA polar 114.7Ų
Polar contacts buried
Fraction buried 91.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1765.3Ų
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 945.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)