FAIRMol

OHD_Leishmania_89

Pose ID 6780 Compound 80 Pose 6

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 OHD_Leishmania_89

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
33.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.78, Jaccard 0.70, H-bond role recall 0.40
Burial
82%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.884 kcal/mol/HA) ✓ Good fit quality (FQ -8.44) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Very high strain energy (33.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-25.628
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.44
FQ (Leeson)
HAC
29
heavy atoms
MW
414
Da
LogP
2.92
cLogP
Strain ΔE
33.1 kcal/mol
SASA buried
82%
Lipo contact
84% BSA apolar/total
SASA unbound
696 Ų
Apolar buried
476 Ų

Interaction summary

HB 5 HY 23 PI 4 CLASH 2

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 rank3.979Score-25.628
Inter norm-0.886Intra norm0.002
Top1000noExcludedno
Contacts16H-bonds5
Artifact reasongeometry warning; 12 clashes; 2 protein clashes; high strain Δ 33.1
Residues
GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 PRO223 PRO70 THR71 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 overlap14Native recall0.78
Jaccard0.70RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
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
8 0.8490559722977956 -0.890118 -26.3321 5 17 0 0.00 0.00 - no Open
2 2.335985150910786 -0.878649 -26.251 4 16 0 0.00 0.00 - no Open
4 3.128880327146436 -0.958266 -27.8555 7 15 1 0.06 0.00 - no Open
3 3.923578269371946 -0.774448 -22.1023 5 16 0 0.00 0.00 - no Open
6 3.978759385621662 -0.886025 -25.6283 5 16 14 0.78 0.40 - no Current
3 4.248359194246483 -0.955723 -26.126 10 21 0 0.00 0.00 - no Open
4 4.3903734696568995 -1.03166 -28.0479 3 20 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 -25.628kcal/mol
Ligand efficiency (LE) -0.8837kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.436
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 413.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.92
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 96.89kcal/mol
Minimised FF energy 63.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 695.8Ų
Total solvent-accessible surface area of free ligand
BSA total 567.1Ų
Buried surface area upon binding
BSA apolar 476.4Ų
Hydrophobic contacts buried
BSA polar 90.6Ų
Polar contacts buried
Fraction buried 81.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1993.3Ų
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 985.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)