FAIRMol

Z54322503

Pose ID 7320 Compound 3726 Pose 546

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 Z54322503

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
53.4 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.40
Burial
64%
Hydrophobic fit
80%
Reason: strain 53.4 kcal/mol
strain ΔE 53.4 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.503 kcal/mol/HA) ✓ Good fit quality (FQ -5.07) ✓ Good H-bonds (5 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Extreme strain energy (53.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (17)
Score
-17.605
kcal/mol
LE
-0.503
kcal/mol/HA
Fit Quality
-5.07
FQ (Leeson)
HAC
35
heavy atoms
MW
463
Da
LogP
5.73
cLogP
Strain ΔE
53.4 kcal/mol
SASA buried
64%
Lipo contact
80% BSA apolar/total
SASA unbound
783 Ų
Apolar buried
398 Ų

Interaction summary

HB 5 HY 24 PI 4 CLASH 5
Final rank2.744Score-17.605
Inter norm-0.683Intra norm0.180
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 53.4
Residues
ASN193 GLU192 GLY191 HIS144 ILE126 LEU194 PHE189 PHE190 PHE199 PRO223 VAL187 VAL188 VAL221

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

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 overlap13Native recall0.72
Jaccard0.72RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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

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

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
537 2.3056810698099706 -0.585945 -21.4545 5 13 0 0.00 0.00 - no Open
525 2.5708965602452896 -0.656142 -19.4069 3 20 0 0.00 0.00 - no Open
546 2.7435894818912305 -0.682717 -17.6049 5 13 13 0.72 0.40 - 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 -17.605kcal/mol
Ligand efficiency (LE) -0.5030kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.073
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 463.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.73
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 53.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 173.51kcal/mol
Minimised FF energy 120.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 783.1Ų
Total solvent-accessible surface area of free ligand
BSA total 501.1Ų
Buried surface area upon binding
BSA apolar 398.2Ų
Hydrophobic contacts buried
BSA polar 102.9Ų
Polar contacts buried
Fraction buried 64.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2048.2Ų
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 968.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)