FAIRMol

Z49638306

Pose ID 7179 Compound 845 Pose 405

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 Z49638306

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 high Native strong SASA done
Strain ΔE
17.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.60, H-bond role recall 0.40
Burial
65%
Hydrophobic fit
80%
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 (-0.723 kcal/mol/HA) ✓ Good fit quality (FQ -6.97) ✓ Good H-bonds (4 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (17.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-21.678
kcal/mol
LE
-0.723
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
30
heavy atoms
MW
398
Da
LogP
3.86
cLogP
Final rank
4.7792
rank score
Inter norm
-0.795
normalised
Contacts
14
H-bonds 7
Strain ΔE
17.1 kcal/mol
SASA buried
65%
Lipo contact
80% BSA apolar/total
SASA unbound
671 Ų
Apolar buried
350 Ų

Interaction summary

HBD 1 HBA 3 HY 4 PI 2 CLASH 2

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 overlap12Native recall0.67
Jaccard0.60RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
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
419 1.3698913484446682 -1.21986 -37.7354 9 14 0 0.00 0.00 - no Open
474 1.8432837421999981 -0.910572 -21.9565 8 18 0 0.00 0.00 - no Open
383 2.5312611190851566 -0.94378 -32.6909 6 12 0 0.00 0.00 - no Open
416 2.9837563668447795 -1.15112 -31.2989 12 22 0 0.00 0.00 - no Open
446 3.147913771556294 -1.07455 -32.5822 7 12 0 0.00 0.00 - no Open
443 3.27891113853971 -0.71915 -21.2671 8 15 0 0.00 0.00 - no Open
397 4.450463944905651 -0.904324 -25.6236 8 20 0 0.00 0.00 - no Open
405 4.779173564879599 -0.794952 -21.6784 7 14 12 0.67 0.40 - no Current
425 5.063047121982455 -0.974088 -31.2835 7 12 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 -21.678kcal/mol
Ligand efficiency (LE) -0.7226kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.971
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.86
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 123.47kcal/mol
Minimised FF energy 106.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 670.6Ų
Total solvent-accessible surface area of free ligand
BSA total 437.9Ų
Buried surface area upon binding
BSA apolar 349.7Ų
Hydrophobic contacts buried
BSA polar 88.2Ų
Polar contacts buried
Fraction buried 65.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1910.7Ų
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 1007.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)