FAIRMol

Z49712358

Pose ID 7341 Compound 3423 Pose 567

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 Z49712358

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 strong SASA done
Strain ΔE
17.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.60, H-bond role recall 0.60
Burial
83%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.009 kcal/mol/HA) ✓ Good fit quality (FQ -8.61) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (17.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-21.189
kcal/mol
LE
-1.009
kcal/mol/HA
Fit Quality
-8.61
FQ (Leeson)
HAC
21
heavy atoms
MW
277
Da
LogP
3.20
cLogP
Strain ΔE
17.0 kcal/mol
SASA buried
83%
Lipo contact
86% BSA apolar/total
SASA unbound
516 Ų
Apolar buried
365 Ų

Interaction summary

HB 7 HY 18 PI 3 CLASH 5

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 rank4.608Score-21.189
Inter norm-1.164Intra norm0.155
Top1000noExcludedno
Contacts14H-bonds7
Artifact reasongeometry warning; 12 clashes; 3 protein clashes
Residues
ASN125 GLN124 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 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 overlap12Native recall0.67
Jaccard0.60RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

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
571 2.0935925308309 -1.06981 -24.8203 4 14 0 0.00 0.00 - no Open
575 2.5837901059382946 -1.03463 -24.0075 5 14 0 0.00 0.00 - no Open
545 2.674304460927894 -1.13412 -26.138 7 13 0 0.00 0.00 - no Open
575 3.1841179957797565 -1.13473 -22.6938 4 11 0 0.00 0.00 - no Open
567 4.607903799469551 -1.16439 -21.1887 7 14 12 0.67 0.60 - 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 -21.189kcal/mol
Ligand efficiency (LE) -1.0090kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.606
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 277.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.20
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 77.62kcal/mol
Minimised FF energy 60.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 516.3Ų
Total solvent-accessible surface area of free ligand
BSA total 426.3Ų
Buried surface area upon binding
BSA apolar 365.1Ų
Hydrophobic contacts buried
BSA polar 61.3Ų
Polar contacts buried
Fraction buried 82.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1872.3Ų
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 962.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)