FAIRMol

Z56815073

Pose ID 7434 Compound 318 Pose 660

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 Z56815073

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
32.2 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.78, Jaccard 0.61, H-bond role recall 0.60
Burial
78%
Hydrophobic fit
74%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.855 kcal/mol/HA) ✓ Good fit quality (FQ -8.40) ✓ Good H-bonds (3 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Very high strain energy (32.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.343
kcal/mol
LE
-0.855
kcal/mol/HA
Fit Quality
-8.40
FQ (Leeson)
HAC
32
heavy atoms
MW
569
Da
LogP
6.24
cLogP
Final rank
3.9318
rank score
Inter norm
-0.817
normalised
Contacts
19
H-bonds 3
Strain ΔE
32.2 kcal/mol
SASA buried
78%
Lipo contact
74% BSA apolar/total
SASA unbound
745 Ų
Apolar buried
431 Ų

Interaction summary

HBD 2 HBA 1 HY 9 PI 5 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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
Jaccard0.61RMSD-
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
662 0.6661725537921506 -1.04002 -28.6522 3 19 0 0.00 0.00 - no Open
659 0.7707737947628458 -0.753505 -21.1708 0 16 1 0.06 0.00 - no Open
652 0.8225922751736459 -1.01993 -29.9798 1 17 0 0.00 0.00 - no Open
642 1.139808952940768 -0.847734 -26.7285 5 14 0 0.00 0.00 - no Open
656 1.7653889637304623 -0.867492 -24.6089 3 18 0 0.00 0.00 - no Open
655 1.8473635475241321 -1.0072 -32.0974 3 18 0 0.00 0.00 - no Open
638 1.9648568381193203 -0.927569 -29.9449 4 16 0 0.00 0.00 - no Open
645 2.1923496622071084 -0.758001 -17.56 2 18 0 0.00 0.00 - no Open
661 2.2567473265764555 -0.765666 -25.1725 7 20 0 0.00 0.00 - no Open
641 2.292373942513122 -0.725642 -22.2969 4 13 0 0.00 0.00 - no Open
641 2.2974884616866427 -0.933418 -28.8424 4 19 0 0.00 0.00 - no Open
654 3.071439811116401 -0.870778 -29.2301 13 16 0 0.00 0.00 - no Open
659 3.8692944863611776 -0.656079 -21.7278 6 10 0 0.00 0.00 - no Open
660 3.931763085408765 -0.81696 -27.3427 3 19 14 0.78 0.60 - no Current
666 5.297500006745246 -0.919049 -23.1364 13 21 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 -27.343kcal/mol
Ligand efficiency (LE) -0.8545kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.403
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 568.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.24
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -17.71kcal/mol
Minimised FF energy -49.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 745.0Ų
Total solvent-accessible surface area of free ligand
BSA total 579.3Ų
Buried surface area upon binding
BSA apolar 430.6Ų
Hydrophobic contacts buried
BSA polar 148.7Ų
Polar contacts buried
Fraction buried 77.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1965.2Ų
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 981.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)