FAIRMol

KB_Leish_138

Pose ID 6899 Compound 2826 Pose 125

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_138

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
26.1 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.40
Burial
68%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.685 kcal/mol/HA) ✓ Good fit quality (FQ -6.68) ✓ Good H-bonds (4 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (26.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-21.251
kcal/mol
LE
-0.685
kcal/mol/HA
Fit Quality
-6.68
FQ (Leeson)
HAC
31
heavy atoms
MW
456
Da
LogP
4.12
cLogP
Strain ΔE
26.1 kcal/mol
SASA buried
68%
Lipo contact
81% BSA apolar/total
SASA unbound
721 Ų
Apolar buried
400 Ų

Interaction summary

HB 4 HY 22 PI 2 CLASH 3
Final rank2.164Score-21.251
Inter norm-0.765Intra norm0.079
Top1000noExcludedno
Contacts14H-bonds4
Artifact reasongeometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.1
Residues
ASN193 GLU192 GLY191 HIS144 ILE126 LEU194 PHE189 PHE190 PHE199 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 strict2Strict recall0.40
HB same residue+role2HB role recall0.40
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
559 1.0652672842289361 -0.786115 -21.2543 5 14 14 0.78 0.40 - no Open
158 1.1523854723589628 -1.03453 -27.1701 4 17 0 0.00 0.00 - no Open
123 1.2084656822000692 -1.00211 -25.0502 3 17 0 0.00 0.00 - no Open
526 2.0214467499040696 -1.01684 -25.2689 4 17 0 0.00 0.00 - no Open
125 2.164020308450243 -0.764539 -21.2514 4 14 14 0.78 0.40 - no Current
553 2.8947686097992844 -0.602994 -14.3882 5 8 0 0.00 0.00 - no Open
81 3.7691860107617496 -0.826819 -16.7461 8 15 0 0.00 0.00 - no Open
537 3.771237611358482 -0.82715 -16.8709 8 15 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -21.251kcal/mol
Ligand efficiency (LE) -0.6855kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.679
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 455.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.12
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.48kcal/mol
Minimised FF energy 60.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 721.3Ų
Total solvent-accessible surface area of free ligand
BSA total 492.5Ų
Buried surface area upon binding
BSA apolar 399.8Ų
Hydrophobic contacts buried
BSA polar 92.7Ų
Polar contacts buried
Fraction buried 68.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1969.2Ų
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 985.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)