FAIRMol

KB_Leish_181

Pose ID 6902 Compound 340 Pose 128

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 KB_Leish_181

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
35.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.60
Burial
63%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.847 kcal/mol/HA) ✓ Good fit quality (FQ -8.47) ✓ Good H-bonds (4 bonds) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Very high strain energy (35.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-28.781
kcal/mol
LE
-0.847
kcal/mol/HA
Fit Quality
-8.47
FQ (Leeson)
HAC
34
heavy atoms
MW
478
Da
LogP
1.34
cLogP
Strain ΔE
35.8 kcal/mol
SASA buried
63%
Lipo contact
83% BSA apolar/total
SASA unbound
768 Ų
Apolar buried
401 Ų

Interaction summary

HB 4 HY 24 PI 3 CLASH 4
Final rank4.640Score-28.781
Inter norm-0.840Intra norm-0.006
Top1000noExcludedno
Contacts14H-bonds4
Artifact reasongeometry warning; 14 clashes; 3 protein clashes; high strain Δ 35.8
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 PRO223 VAL187 VAL188 VAL221

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

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 overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue2HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
165 2.0458558644221045 -0.851208 -28.064 4 17 0 0.00 0.00 - no Open
128 4.63981988088065 -0.840424 -28.7811 4 14 14 0.78 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 -28.781kcal/mol
Ligand efficiency (LE) -0.8465kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.470
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 477.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.34
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 137.12kcal/mol
Minimised FF energy 101.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 767.7Ų
Total solvent-accessible surface area of free ligand
BSA total 482.2Ų
Buried surface area upon binding
BSA apolar 401.4Ų
Hydrophobic contacts buried
BSA polar 80.8Ų
Polar contacts buried
Fraction buried 62.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2040.5Ų
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 992.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)