FAIRMol

Z28419783

Pose ID 7150 Compound 392 Pose 376

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 Z28419783

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
29.9 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 0.72, Jaccard 0.72, H-bond role recall 0.20
Burial
68%
Hydrophobic fit
76%
Reason: 9 protein-contact clashes, 9 internal clashes
9 protein-contact clashes 9 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.748 kcal/mol/HA) ✓ Good fit quality (FQ -7.49) ✓ Good H-bonds (5 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (29.9 kcal/mol) ✗ Geometry warnings ✗ Severe protein-contact clashes (13) ✗ Many internal clashes (10)
Score
-25.445
kcal/mol
LE
-0.748
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
34
heavy atoms
MW
478
Da
LogP
4.43
cLogP
Strain ΔE
29.9 kcal/mol
SASA buried
68%
Lipo contact
76% BSA apolar/total
SASA unbound
744 Ų
Apolar buried
380 Ų

Interaction summary

HB 5 HY 24 PI 4 CLASH 9

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
Final rank2.554Score-25.445
Inter norm-0.748Intra norm0.000
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 10 clashes; 13 protein contact clashes; moderate strain Δ 29.9
Residues
ASN193 GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE199 PHE74 PRO223 VAL188 VAL221

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 strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
394 0.5194059874261302 -0.973113 -33.1789 6 20 0 0.00 0.00 - no Open
470 2.3012483912121358 -0.835739 -30.149 4 18 0 0.00 0.00 - no Open
376 2.5541271605381515 -0.748382 -25.4446 5 13 13 0.72 0.20 - 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 -25.445kcal/mol
Ligand efficiency (LE) -0.7484kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.488
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 477.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.43
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 32.54kcal/mol
Minimised FF energy 2.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 743.6Ų
Total solvent-accessible surface area of free ligand
BSA total 501.6Ų
Buried surface area upon binding
BSA apolar 380.3Ų
Hydrophobic contacts buried
BSA polar 121.3Ų
Polar contacts buried
Fraction buried 67.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1994.7Ų
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 965.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)