FAIRMol

Z19456024

Pose ID 7262 Compound 1319 Pose 488

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 Z19456024

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
22.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.55, H-bond role recall 0.40
Burial
75%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.756 kcal/mol/HA) ✓ Good fit quality (FQ -7.43) ✓ Good H-bonds (3 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ High strain energy (22.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (9)
Score
-24.179
kcal/mol
LE
-0.756
kcal/mol/HA
Fit Quality
-7.43
FQ (Leeson)
HAC
32
heavy atoms
MW
467
Da
LogP
4.70
cLogP
Strain ΔE
22.6 kcal/mol
SASA buried
75%
Lipo contact
68% BSA apolar/total
SASA unbound
754 Ų
Apolar buried
385 Ų

Interaction summary

HB 3 HY 24 PI 4 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank0.943Score-24.179
Inter norm-0.763Intra norm0.008
Top1000noExcludedno
Contacts16H-bonds3
Artifact reasongeometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 22.2
Residues
ALA40 ASN125 GLN124 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 PHE189 PHE190 PHE74 SER218 VAL187 VAL188 VAL221

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
Jaccard0.55RMSD-
HB strict1Strict recall0.20
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
481 0.833260595904217 -0.99353 -31.3183 8 13 0 0.00 0.00 - no Open
488 0.9430789113896668 -0.763464 -24.1793 3 16 12 0.67 0.40 - no Current
469 2.5792744908747576 -0.930947 -30.9076 7 15 0 0.00 0.00 - no Open
482 2.61080621143186 -0.91774 -24.0255 12 19 0 0.00 0.00 - no Open
503 2.6537518010083168 -0.872065 -27.8131 5 13 0 0.00 0.00 - no Open
537 2.741837643516047 -0.70956 -24.207 4 16 0 0.00 0.00 - no Open
476 2.8526863726121 -0.830155 -26.7459 15 14 0 0.00 0.00 - no Open
495 3.187958920184594 -0.765818 -26.7542 11 14 0 0.00 0.00 - no Open
516 3.9807987113699346 -0.690298 -20.9193 5 14 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 -24.179kcal/mol
Ligand efficiency (LE) -0.7556kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.431
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 466.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.70kcal/mol
Minimised FF energy 27.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 754.4Ų
Total solvent-accessible surface area of free ligand
BSA total 567.6Ų
Buried surface area upon binding
BSA apolar 385.5Ų
Hydrophobic contacts buried
BSA polar 182.1Ų
Polar contacts buried
Fraction buried 75.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1914.3Ų
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 984.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)