FAIRMol

Z57457889

Pose ID 7214 Compound 1267 Pose 440

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 Z57457889

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
15.2 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.80
Burial
72%
Hydrophobic fit
87%
Reason: 1 severe internal clashes, 6 internal clashes
1 severe internal clashes 6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.652 kcal/mol/HA) ✓ Good fit quality (FQ -6.35) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (15.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-20.210
kcal/mol
LE
-0.652
kcal/mol/HA
Fit Quality
-6.35
FQ (Leeson)
HAC
31
heavy atoms
MW
406
Da
LogP
4.85
cLogP
Strain ΔE
15.2 kcal/mol
SASA buried
72%
Lipo contact
87% BSA apolar/total
SASA unbound
699 Ų
Apolar buried
438 Ų

Interaction summary

HB 8 HY 24 PI 5 CLASH 6 Severe 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 rank5.901Score-20.210
Inter norm-0.907Intra norm0.255
Top1000noExcludedno
Contacts14H-bonds8
Artifact reasongeometry warning; 15 clashes; 4 protein clashes
Residues
GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE74 THR71 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 overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict3Strict recall0.60
HB same residue+role4HB role recall0.80
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
429 0.3763685020700806 -1.11733 -30.2356 4 13 0 0.00 0.00 - no Open
456 0.8291394658452832 -1.13404 -36.6273 9 15 0 0.00 0.00 - no Open
460 1.4845961023568308 -0.936064 -28.1676 4 18 0 0.00 0.00 - no Open
479 2.2465523555658673 -1.07372 -31.8463 6 14 0 0.00 0.00 - no Open
478 2.6811516906246866 -0.848983 -23.9664 4 16 0 0.00 0.00 - no Open
431 2.7950112958399265 -0.797896 -16.0129 3 18 0 0.00 0.00 - no Open
531 2.9396166091762534 -0.774253 -20.0016 6 13 0 0.00 0.00 - no Open
440 5.900848019733364 -0.907256 -20.21 8 14 14 0.78 0.80 - no Current
457 7.7386159492059985 -1.02476 -29.1943 16 22 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 -20.210kcal/mol
Ligand efficiency (LE) -0.6519kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.351
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 406.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.85
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 174.46kcal/mol
Minimised FF energy 159.25kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.5Ų
Total solvent-accessible surface area of free ligand
BSA total 505.5Ų
Buried surface area upon binding
BSA apolar 438.5Ų
Hydrophobic contacts buried
BSA polar 67.1Ų
Polar contacts buried
Fraction buried 72.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1984.4Ų
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 979.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)