FAIRMol

Z20326500

Pose ID 7168 Compound 3665 Pose 394

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 Z20326500

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
30.4 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.83, Jaccard 0.79, H-bond role recall 0.20
Burial
79%
Hydrophobic fit
66%
Reason: 9 internal clashes
9 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.878 kcal/mol/HA) ✓ Good fit quality (FQ -8.19) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Very high strain energy (30.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.703
kcal/mol
LE
-0.878
kcal/mol/HA
Fit Quality
-8.19
FQ (Leeson)
HAC
27
heavy atoms
MW
468
Da
LogP
3.37
cLogP
Final rank
1.9680
rank score
Inter norm
-0.919
normalised
Contacts
16
H-bonds 4
Strain ΔE
30.4 kcal/mol
SASA buried
79%
Lipo contact
66% BSA apolar/total
SASA unbound
661 Ų
Apolar buried
349 Ų

Interaction summary

HBA 2 HY 7 PI 5 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
No clash · clashes detected for this pose.

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 overlap15Native recall0.83
Jaccard0.79RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue2HB residue recall0.50

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
394 1.9679637200137468 -0.918522 -23.7031 4 16 15 0.83 0.20 - no Current
391 3.990944287920758 -1.11377 -25.1416 9 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 -23.703kcal/mol
Ligand efficiency (LE) -0.8779kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.190
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 468.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.37
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.37kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 37.34kcal/mol
Minimised FF energy 6.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 661.0Ų
Total solvent-accessible surface area of free ligand
BSA total 524.9Ų
Buried surface area upon binding
BSA apolar 348.8Ų
Hydrophobic contacts buried
BSA polar 176.1Ų
Polar contacts buried
Fraction buried 79.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1879.3Ų
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 983.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)