FAIRMol

Z31546662

Pose ID 7427 Compound 1136 Pose 653

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 Z31546662

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
63.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.67, H-bond role recall 0.40
Burial
62%
Hydrophobic fit
73%
Reason: strain 63.8 kcal/mol
strain ΔE 63.8 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.598 kcal/mol/HA) ✓ Good fit quality (FQ -5.99) ✓ Good H-bonds (5 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (63.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-20.346
kcal/mol
LE
-0.598
kcal/mol/HA
Fit Quality
-5.99
FQ (Leeson)
HAC
34
heavy atoms
MW
494
Da
LogP
3.92
cLogP
Strain ΔE
63.8 kcal/mol
SASA buried
62%
Lipo contact
73% BSA apolar/total
SASA unbound
791 Ų
Apolar buried
358 Ų

Interaction summary

HB 5 HY 24 PI 3 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 rank2.913Score-20.346
Inter norm-0.722Intra norm0.124
Top1000noExcludedno
Contacts12H-bonds5
Artifact reasongeometry warning; 14 clashes; 1 protein clash; high strain Δ 63.8
Residues
GLU192 GLY191 HIS144 HIS222 LEU194 PHE189 PHE190 PHE74 PRO223 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
Jaccard0.67RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
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
639 1.051162183249214 -0.765976 -23.8632 1 21 0 0.00 0.00 - no Open
649 1.4959546590231498 -0.916605 -30.3287 3 16 0 0.00 0.00 - no Open
652 2.58167094213282 -0.959563 -32.1826 9 16 1 0.06 0.00 - no Open
633 2.623146021429106 -0.826889 -30.9615 3 19 0 0.00 0.00 - no Open
651 2.6248033608736447 -0.718694 -27.2045 1 13 1 0.06 0.00 - no Open
657 2.7275256208261216 -0.63831 -23.8774 6 15 0 0.00 0.00 - no Open
649 2.7597669128772693 -0.694922 -25.3817 2 17 0 0.00 0.00 - no Open
653 2.912625357589612 -0.722263 -20.346 5 12 12 0.67 0.40 - no Current
651 4.248767369254387 -0.555035 -20.1268 5 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 -20.346kcal/mol
Ligand efficiency (LE) -0.5984kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.988
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 494.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.92
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 63.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 173.50kcal/mol
Minimised FF energy 109.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 790.6Ų
Total solvent-accessible surface area of free ligand
BSA total 487.7Ų
Buried surface area upon binding
BSA apolar 358.1Ų
Hydrophobic contacts buried
BSA polar 129.6Ų
Polar contacts buried
Fraction buried 61.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1952.7Ų
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 1053.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)