FAIRMol

Z24132888

Pose ID 7169 Compound 1990 Pose 395

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 Z24132888

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 medium Native strong SASA done
Strain ΔE
28.1 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.60
Burial
63%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 48% of hydrophobic surface appears solvent-exposed (11/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.657 kcal/mol/HA) ✓ Good fit quality (FQ -6.40) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ High strain energy (28.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-20.362
kcal/mol
LE
-0.657
kcal/mol/HA
Fit Quality
-6.40
FQ (Leeson)
HAC
31
heavy atoms
MW
438
Da
LogP
4.68
cLogP
Final rank
4.0398
rank score
Inter norm
-0.766
normalised
Contacts
12
H-bonds 4
Strain ΔE
28.1 kcal/mol
SASA buried
63%
Lipo contact
92% BSA apolar/total
SASA unbound
728 Ų
Apolar buried
424 Ų

Interaction summary

HBD 1 HBA 1 HY 5 PI 3 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 overlap12Native recall0.67
Jaccard0.67RMSD-
HB strict2Strict recall0.40
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
374 0.9142285008841533 -0.946247 -15.1976 8 17 1 0.06 0.00 - no Open
390 1.1579939788406024 -0.849606 -17.5793 8 22 0 0.00 0.00 - no Open
379 1.5717938515166427 -1.12965 -20.7033 7 16 0 0.00 0.00 - no Open
486 2.542688235109596 -0.772745 -23.0022 3 16 0 0.00 0.00 - no Open
505 3.754932846913862 -0.867518 -15.1812 3 15 0 0.00 0.00 - no Open
395 4.039848054099025 -0.765663 -20.3618 4 12 12 0.67 0.60 - 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 -20.362kcal/mol
Ligand efficiency (LE) -0.6568kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.399
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 437.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.68
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -4.88kcal/mol
Minimised FF energy -32.96kcal/mol

SASA & burial

✓ computed
SASA (unbound) 728.1Ų
Total solvent-accessible surface area of free ligand
BSA total 459.8Ų
Buried surface area upon binding
BSA apolar 423.6Ų
Hydrophobic contacts buried
BSA polar 36.3Ų
Polar contacts buried
Fraction buried 63.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1980.5Ų
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 1031.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)