FAIRMol

Z275024592

Pose ID 7138 Compound 2284 Pose 364

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 Z275024592

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 high Native strong SASA done
Strain ΔE
20.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.61, Jaccard 0.58, H-bond role recall 0.40
Burial
66%
Hydrophobic fit
60%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.824 kcal/mol/HA) ✓ Good fit quality (FQ -7.95) ✓ Good H-bonds (5 bonds) ✓ Deep burial (66% SASA buried) ✗ High strain energy (20.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.727
kcal/mol
LE
-0.824
kcal/mol/HA
Fit Quality
-7.95
FQ (Leeson)
HAC
30
heavy atoms
MW
451
Da
LogP
4.71
cLogP
Strain ΔE
20.6 kcal/mol
SASA buried
66%
Lipo contact
60% BSA apolar/total
SASA unbound
666 Ų
Apolar buried
261 Ų

Interaction summary

HB 5 HY 20 PI 6 CLASH 2

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 rank3.020Score-24.727
Inter norm-0.827Intra norm0.002
Top1000noExcludedno
Contacts12H-bonds5
Artifact reasongeometry warning; 9 clashes; 2 protein clashes; moderate strain Δ 20.6
Residues
GLN124 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 PHE189 PHE190 PHE74 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 overlap11Native recall0.61
Jaccard0.58RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

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
343 -0.016781169744085098 -1.00863 -28.5549 5 14 0 0.00 0.00 - no Open
361 0.39586097939460907 -0.943264 -20.6961 1 18 0 0.00 0.00 - no Open
464 1.4734933962778927 -0.826777 -25.3273 3 18 0 0.00 0.00 - no Open
326 1.5781974143203685 -1.09282 -32.0683 3 22 0 0.00 0.00 - no Open
389 1.943848181712128 -0.926403 -25.5192 7 17 0 0.00 0.00 - no Open
361 2.8436288692052334 -0.924051 -28.9454 10 16 0 0.00 0.00 - no Open
364 3.019765575265047 -0.826602 -24.7265 5 12 11 0.61 0.40 - no Current
356 3.4461648256018282 -0.916897 -26.8047 7 18 0 0.00 0.00 - no Open
386 3.5274002705054572 -0.814362 -24.8371 7 11 0 0.00 0.00 - no Open
363 3.5536977263405602 -1.05422 -31.1436 10 19 0 0.00 0.00 - no Open
402 3.832040767874197 -0.721821 -22.5586 9 12 0 0.00 0.00 - no Open
330 3.8955722111935605 -0.975688 -30.3598 6 14 1 0.06 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 -24.727kcal/mol
Ligand efficiency (LE) -0.8242kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.951
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 450.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.71
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 27.70kcal/mol
Minimised FF energy 7.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 666.1Ų
Total solvent-accessible surface area of free ligand
BSA total 436.2Ų
Buried surface area upon binding
BSA apolar 260.6Ų
Hydrophobic contacts buried
BSA polar 175.6Ų
Polar contacts buried
Fraction buried 65.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 59.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1837.6Ų
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 989.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)