FAIRMol

KB_chagas_82

Pose ID 6912 Compound 3708 Pose 138

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 KB_chagas_82

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 strong SASA done
Strain ΔE
10.5 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.63, H-bond role recall 0.40
Burial
84%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.890 kcal/mol/HA) ✓ Good fit quality (FQ -7.86) ✓ Good H-bonds (3 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Moderate strain (10.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-20.482
kcal/mol
LE
-0.890
kcal/mol/HA
Fit Quality
-7.86
FQ (Leeson)
HAC
23
heavy atoms
MW
324
Da
LogP
3.33
cLogP
Final rank
2.5451
rank score
Inter norm
-1.031
normalised
Contacts
13
H-bonds 5
Strain ΔE
10.5 kcal/mol
SASA buried
84%
Lipo contact
71% BSA apolar/total
SASA unbound
568 Ų
Apolar buried
338 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 2 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.63RMSD-
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
109 2.3855276319956062 -1.16852 -23.6585 6 19 0 0.00 0.00 - no Open
138 2.545124181754746 -1.03094 -20.4819 5 13 12 0.67 0.40 - 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 -20.482kcal/mol
Ligand efficiency (LE) -0.8905kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.860
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 324.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.33
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.10kcal/mol
Minimised FF energy 19.57kcal/mol

SASA & burial

✓ computed
SASA (unbound) 568.2Ų
Total solvent-accessible surface area of free ligand
BSA total 476.6Ų
Buried surface area upon binding
BSA apolar 338.1Ų
Hydrophobic contacts buried
BSA polar 138.6Ų
Polar contacts buried
Fraction buried 83.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1863.2Ų
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 946.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)