FAIRMol

Z275022726

Pose ID 7163 Compound 2824 Pose 389

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 Z275022726

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
17.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.78, Jaccard 0.74, H-bond role recall 0.60
Burial
84%
Hydrophobic fit
57%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.116 kcal/mol/HA) ✓ Good fit quality (FQ -9.69) ✓ Good H-bonds (4 bonds) ✓ Deep burial (84% SASA buried) ✗ Moderate strain (17.0 kcal/mol) ✗ Geometry warnings
Score
-24.555
kcal/mol
LE
-1.116
kcal/mol/HA
Fit Quality
-9.69
FQ (Leeson)
HAC
22
heavy atoms
MW
333
Da
LogP
2.74
cLogP
Final rank
2.5970
rank score
Inter norm
-1.114
normalised
Contacts
15
H-bonds 5
Strain ΔE
17.0 kcal/mol
SASA buried
84%
Lipo contact
57% BSA apolar/total
SASA unbound
567 Ų
Apolar buried
271 Ų

Interaction summary

HBD 2 HBA 2 HY 8 PI 4 CLASH 1

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 overlap14Native recall0.78
Jaccard0.74RMSD-
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
377 1.203407316066101 -1.44123 -29.4257 7 16 0 0.00 0.00 - no Open
364 1.4803074616739718 -1.45342 -33.2394 6 16 0 0.00 0.00 - no Open
429 1.546574384664465 -0.993888 -21.6201 6 12 0 0.00 0.00 - no Open
409 2.0041694598625175 -1.07628 -20.4611 8 11 0 0.00 0.00 - no Open
389 2.5970311124973797 -1.1137 -24.5546 5 15 14 0.78 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 -24.555kcal/mol
Ligand efficiency (LE) -1.1161kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.690
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.74
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 24.31kcal/mol
Minimised FF energy 7.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 566.5Ų
Total solvent-accessible surface area of free ligand
BSA total 472.9Ų
Buried surface area upon binding
BSA apolar 271.4Ų
Hydrophobic contacts buried
BSA polar 201.5Ų
Polar contacts buried
Fraction buried 83.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 57.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1788.4Ų
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 947.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)