FAIRMol

Z56935963

Pose ID 7212 Compound 3607 Pose 438

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 Z56935963

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 mixed SASA done
Strain ΔE
39.2 kcal/mol
Protein clashes
4
Internal clashes
6
Native overlap
contact recall 0.44, Jaccard 0.31, H-bond role recall 0.00
Burial
92%
Hydrophobic fit
70%
Reason: 6 internal clashes
4 protein-contact clashes 6 intramolecular clashes 47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.039 kcal/mol/HA) ✓ Good fit quality (FQ -9.57) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (39.2 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (6)
Score
-27.016
kcal/mol
LE
-1.039
kcal/mol/HA
Fit Quality
-9.57
FQ (Leeson)
HAC
26
heavy atoms
MW
392
Da
LogP
0.90
cLogP
Final rank
0.5587
rank score
Inter norm
-0.929
normalised
Contacts
16
H-bonds 6
Strain ΔE
39.2 kcal/mol
SASA buried
92%
Lipo contact
70% BSA apolar/total
SASA unbound
572 Ų
Apolar buried
368 Ų

Interaction summary

HBD 1 HBA 1 HY 7 PI 4 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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 overlap8Native recall0.44
Jaccard0.31RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
438 0.5586567523062916 -0.928591 -27.0159 6 16 8 0.44 0.00 - 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 -27.016kcal/mol
Ligand efficiency (LE) -1.0391kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.573
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 392.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.90
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.01kcal/mol
Minimised FF energy 58.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 571.8Ų
Total solvent-accessible surface area of free ligand
BSA total 524.7Ų
Buried surface area upon binding
BSA apolar 368.4Ų
Hydrophobic contacts buried
BSA polar 156.3Ų
Polar contacts buried
Fraction buried 91.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1866.1Ų
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 921.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)