FAIRMol

OHD_TbNat_134

Pose ID 6841 Compound 1910 Pose 67

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 OHD_TbNat_134

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 high Native strong SASA done
Strain ΔE
11.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.63, H-bond role recall 0.80
Burial
71%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.159 kcal/mol/HA) ✓ Good fit quality (FQ -9.89) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Moderate strain (11.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.340
kcal/mol
LE
-1.159
kcal/mol/HA
Fit Quality
-9.89
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
1.09
cLogP
Final rank
3.8838
rank score
Inter norm
-1.242
normalised
Contacts
13
H-bonds 9
Strain ΔE
11.1 kcal/mol
SASA buried
71%
Lipo contact
66% BSA apolar/total
SASA unbound
482 Ų
Apolar buried
226 Ų

Interaction summary

HBD 2 HBA 4 HY 5 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
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 strict4Strict recall0.80
HB same residue+role4HB role recall0.80
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
75 -0.18772052928976135 -1.67402 -34.4856 9 15 0 0.00 0.00 - no Open
87 1.0348770914528322 -1.69392 -30.7065 8 14 0 0.00 0.00 - no Open
57 1.627289209155493 -1.37907 -27.2207 7 15 0 0.00 0.00 - no Open
45 2.59172040695213 -1.24871 -24.0985 5 10 1 0.06 0.00 - no Open
67 3.8837927447896012 -1.2417 -24.3403 9 13 12 0.67 0.80 - 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 -24.340kcal/mol
Ligand efficiency (LE) -1.1591kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.886
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.09
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.13kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 60.84kcal/mol
Minimised FF energy 49.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 481.8Ų
Total solvent-accessible surface area of free ligand
BSA total 341.7Ų
Buried surface area upon binding
BSA apolar 225.8Ų
Hydrophobic contacts buried
BSA polar 115.8Ų
Polar contacts buried
Fraction buried 70.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1712.8Ų
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 981.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)