FAIRMol

KB_Leish_46

Pose ID 6891 Compound 3768 Pose 117

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_Leish_46

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
45.7 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.60
Burial
62%
Hydrophobic fit
88%
Reason: 6 internal clashes, strain 45.7 kcal/mol
strain ΔE 45.7 kcal/mol 6 protein-contact clashes 6 intramolecular clashes 38% of hydrophobic surface appears solvent-exposed (9/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.846 kcal/mol/HA) ✓ Good fit quality (FQ -8.32) ✓ Good H-bonds (5 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Extreme strain energy (45.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-27.082
kcal/mol
LE
-0.846
kcal/mol/HA
Fit Quality
-8.32
FQ (Leeson)
HAC
32
heavy atoms
MW
478
Da
LogP
3.61
cLogP
Final rank
3.1671
rank score
Inter norm
-0.903
normalised
Contacts
12
H-bonds 8
Strain ΔE
45.7 kcal/mol
SASA buried
62%
Lipo contact
88% BSA apolar/total
SASA unbound
691 Ų
Apolar buried
378 Ų

Interaction summary

HBD 3 HBA 2 HY 6 PI 1 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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
Jaccard0.67RMSD-
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
119 2.3328622295978043 -0.821064 -19.9077 3 14 0 0.00 0.00 - no Open
117 3.16709704473089 -0.90276 -27.0825 8 12 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 -27.082kcal/mol
Ligand efficiency (LE) -0.8463kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.323
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 478.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.61
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.66kcal/mol
Minimised FF energy 53.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 691.1Ų
Total solvent-accessible surface area of free ligand
BSA total 431.2Ų
Buried surface area upon binding
BSA apolar 377.7Ų
Hydrophobic contacts buried
BSA polar 53.5Ų
Polar contacts buried
Fraction buried 62.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1937.1Ų
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 1038.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)