FAIRMol

Z56821783

Pose ID 6688 Compound 3392 Pose 592

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
T10
L. infantum R5P L. infantum
Ligand Z56821783

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
15.8 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.36
Burial
77%
Hydrophobic fit
80%
Reason: 9 internal clashes
9 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.097 kcal/mol/HA) ✓ Good fit quality (FQ -9.68) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (15.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-25.234
kcal/mol
LE
-1.097
kcal/mol/HA
Fit Quality
-9.68
FQ (Leeson)
HAC
23
heavy atoms
MW
331
Da
LogP
2.06
cLogP
Strain ΔE
15.8 kcal/mol
SASA buried
77%
Lipo contact
80% BSA apolar/total
SASA unbound
573 Ų
Apolar buried
354 Ų

Interaction summary

HB 9 HY 10 PI 3 CLASH 0

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
No clash · clashes detected for this pose.
Final rank2.046Score-25.234
Inter norm-1.215Intra norm0.118
Top1000noExcludedno
Contacts15H-bonds9
Artifact reasongeometry warning; 9 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 HIS105 HIS14 HIS141 LEU101 THR117 THR74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict6Strict recall0.46
HB same residue+role4HB role recall0.36
HB same residue5HB residue recall0.45

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
592 2.0461996066607813 -1.2153 -25.2337 9 15 14 0.82 0.36 - no Current
603 3.3784273540535876 -1.00865 -20.0076 8 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 -25.234kcal/mol
Ligand efficiency (LE) -1.0971kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.683
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 331.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.06
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -33.14kcal/mol
Minimised FF energy -48.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 573.0Ų
Total solvent-accessible surface area of free ligand
BSA total 443.1Ų
Buried surface area upon binding
BSA apolar 354.2Ų
Hydrophobic contacts buried
BSA polar 88.8Ų
Polar contacts buried
Fraction buried 77.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2230.9Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 654.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)