FAIRMol

Z56775819

Pose ID 7296 Compound 2295 Pose 522

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 Z56775819

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
25.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.61, Jaccard 0.61, H-bond role recall 0.20
Burial
68%
Hydrophobic fit
66%
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 (-0.826 kcal/mol/HA) ✓ Good fit quality (FQ -7.61) ✓ Good H-bonds (4 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ High strain energy (25.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-21.462
kcal/mol
LE
-0.826
kcal/mol/HA
Fit Quality
-7.61
FQ (Leeson)
HAC
26
heavy atoms
MW
364
Da
LogP
1.67
cLogP
Strain ΔE
25.0 kcal/mol
SASA buried
68%
Lipo contact
66% BSA apolar/total
SASA unbound
601 Ų
Apolar buried
268 Ų

Interaction summary

HB 4 HY 11 PI 2 CLASH 1
Final rank2.261Score-21.462
Inter norm-0.956Intra norm0.131
Top1000noExcludedno
Contacts11H-bonds4
Artifact reasongeometry warning; 9 clashes; 1 protein clash; moderate strain Δ 25.0
Residues
ASN193 GLU192 GLY191 HIS222 LEU194 PHE189 PHE190 PHE199 PRO223 VAL188 VAL221

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

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 overlap11Native recall0.61
Jaccard0.61RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
522 2.261262159608891 -0.956395 -21.4623 4 11 11 0.61 0.20 - no Current
532 2.445465122574451 -0.93199 -23.3803 13 17 0 0.00 0.00 - no Open
500 2.521021803203339 -1.41509 -32.6993 6 20 0 0.00 0.00 - no Open
517 2.5299445645219074 -0.770281 -19.8585 5 12 0 0.00 0.00 - no Open
509 3.262137122905528 -1.06992 -27.791 9 14 0 0.00 0.00 - no Open
544 3.481530108671423 -0.925088 -22.453 7 16 0 0.00 0.00 - no Open
497 4.064661269329177 -1.16787 -30.0605 6 15 1 0.06 0.00 - no Open
551 4.1785443525306984 -0.940747 -23.0358 6 13 0 0.00 0.00 - no Open
505 4.605833726720881 -1.07502 -27.6675 13 20 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 -21.462kcal/mol
Ligand efficiency (LE) -0.8255kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.605
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 364.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.67
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.97kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.86kcal/mol
Minimised FF energy 37.89kcal/mol

SASA & burial

✓ computed
SASA (unbound) 601.0Ų
Total solvent-accessible surface area of free ligand
BSA total 407.6Ų
Buried surface area upon binding
BSA apolar 268.2Ų
Hydrophobic contacts buried
BSA polar 139.4Ų
Polar contacts buried
Fraction buried 67.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1804.0Ų
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 994.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)