FAIRMol

OHD_MAC_34

Pose ID 7121 Compound 3156 Pose 347

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_MAC_34

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
47.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.72, Jaccard 0.50, H-bond role recall 0.60
Burial
90%
Hydrophobic fit
85%
Reason: strain 47.9 kcal/mol
strain ΔE 47.9 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.558 kcal/mol/HA) ✓ Good fit quality (FQ -5.33) ✓ Good H-bonds (3 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Extreme strain energy (47.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-16.188
kcal/mol
LE
-0.558
kcal/mol/HA
Fit Quality
-5.33
FQ (Leeson)
HAC
29
heavy atoms
MW
410
Da
LogP
0.60
cLogP
Final rank
3.5565
rank score
Inter norm
-0.820
normalised
Contacts
21
H-bonds 6
Strain ΔE
47.9 kcal/mol
SASA buried
90%
Lipo contact
85% BSA apolar/total
SASA unbound
686 Ų
Apolar buried
524 Ų

Interaction summary

HBD 1 HBA 2 HY 8 PI 4 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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 overlap13Native recall0.72
Jaccard0.50RMSD-
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
308 3.1230641076437564 -0.998977 -27.1837 10 18 0 0.00 0.00 - no Open
345 3.3251137240479336 -1.04945 -29.6725 8 17 0 0.00 0.00 - no Open
347 3.4514760959843893 -1.46947 -36.7122 10 16 0 0.00 0.00 - no Open
347 3.5565426885551683 -0.81997 -16.1875 6 21 13 0.72 0.60 - no Current
371 3.6273204548986326 -0.708542 -20.7221 5 11 0 0.00 0.00 - no Open
333 4.858519308735052 -1.19308 -30.8263 11 17 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 -16.188kcal/mol
Ligand efficiency (LE) -0.5582kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.328
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 409.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.60
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 167.90kcal/mol
Minimised FF energy 119.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 686.3Ų
Total solvent-accessible surface area of free ligand
BSA total 615.6Ų
Buried surface area upon binding
BSA apolar 524.5Ų
Hydrophobic contacts buried
BSA polar 91.2Ų
Polar contacts buried
Fraction buried 89.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2017.1Ų
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 939.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)