FAIRMol

Z1521553711

Pose ID 7161 Compound 1387 Pose 387

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 Z1521553711

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
11.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.50, Jaccard 0.35, H-bond role recall 0.20
Burial
89%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.085 kcal/mol/HA) ✓ Good fit quality (FQ -9.26) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (11.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-22.794
kcal/mol
LE
-1.085
kcal/mol/HA
Fit Quality
-9.26
FQ (Leeson)
HAC
21
heavy atoms
MW
307
Da
LogP
1.71
cLogP
Strain ΔE
11.7 kcal/mol
SASA buried
89%
Lipo contact
81% BSA apolar/total
SASA unbound
509 Ų
Apolar buried
365 Ų

Interaction summary

HB 7 HY 9 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 rank4.467Score-22.794
Inter norm-1.153Intra norm0.067
Top1000noExcludedno
Contacts17H-bonds7
Artifact reasongeometry warning; 9 clashes; 4 protein clashes
Residues
ALA40 ASN125 GLN124 GLY39 HIS144 ILE126 PHE189 PHE190 PHE51 PHE74 PRO70 SER218 THR217 THR71 VAL187 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 overlap9Native recall0.50
Jaccard0.35RMSD-
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
418 1.706034983384381 -1.42669 -24.5139 8 15 0 0.00 0.00 - no Open
388 2.3216341406732472 -1.43894 -27.529 8 16 0 0.00 0.00 - no Open
451 3.2126587318185202 -1.1889 -20.8917 6 14 0 0.00 0.00 - no Open
434 3.2709996425598846 -1.27088 -24.6443 8 14 0 0.00 0.00 - no Open
410 3.976349501105721 -1.3018 -24.3757 6 17 0 0.00 0.00 - no Open
387 4.466629566632373 -1.1529 -22.7938 7 17 9 0.50 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 -22.794kcal/mol
Ligand efficiency (LE) -1.0854kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.258
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 306.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.71
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.38kcal/mol
Minimised FF energy 86.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 509.1Ų
Total solvent-accessible surface area of free ligand
BSA total 452.0Ų
Buried surface area upon binding
BSA apolar 365.2Ų
Hydrophobic contacts buried
BSA polar 86.7Ų
Polar contacts buried
Fraction buried 88.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1854.6Ų
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 945.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)