FAIRMol

Z237576524

Pose ID 7264 Compound 976 Pose 490

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 Z237576524

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
23.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.44, Jaccard 0.33, H-bond role recall 0.20
Burial
94%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.024 kcal/mol/HA) ✓ Good fit quality (FQ -9.03) ✓ Good H-bonds (3 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (23.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (9)
Score
-23.543
kcal/mol
LE
-1.024
kcal/mol/HA
Fit Quality
-9.03
FQ (Leeson)
HAC
23
heavy atoms
MW
325
Da
LogP
3.64
cLogP
Strain ΔE
23.4 kcal/mol
SASA buried
94%
Lipo contact
80% BSA apolar/total
SASA unbound
564 Ų
Apolar buried
429 Ų

Interaction summary

HB 3 HY 24 PI 4 CLASH 3

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 rank0.645Score-23.543
Inter norm-1.088Intra norm0.065
Top1000noExcludedno
Contacts14H-bonds3
Artifact reasongeometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 23.4
Residues
ALA40 ASN125 GLN124 HIS144 ILE126 LEU194 LEU93 LEU95 PHE189 PHE190 PHE51 PHE74 VAL187 VAL188

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
Jaccard0.33RMSD-
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
490 0.6451657753584293 -1.08816 -23.543 3 14 8 0.44 0.20 - no Current
483 2.24704318579864 -1.20792 -23.8285 8 13 0 0.00 0.00 - no Open
488 2.448906105571698 -1.18756 -26.0672 4 15 0 0.00 0.00 - no Open
496 2.6394180914301377 -1.1623 -24.1537 6 12 0 0.00 0.00 - no Open
528 2.9253460027384377 -1.10123 -22.4265 3 13 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 -23.543kcal/mol
Ligand efficiency (LE) -1.0236kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.034
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 325.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.64
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -2.82kcal/mol
Minimised FF energy -26.20kcal/mol

SASA & burial

✓ computed
SASA (unbound) 563.7Ų
Total solvent-accessible surface area of free ligand
BSA total 532.6Ų
Buried surface area upon binding
BSA apolar 428.9Ų
Hydrophobic contacts buried
BSA polar 103.7Ų
Polar contacts buried
Fraction buried 94.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1896.8Ų
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 936.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)