FAIRMol

Z223042524

Pose ID 6580 Compound 2151 Pose 484

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 Z223042524

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 and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
14.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.36
Burial
99%
Hydrophobic fit
63%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.726 kcal/mol/HA) ✓ Good fit quality (FQ -12.34) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (99% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Moderate strain (14.7 kcal/mol) ✗ Geometry warnings
Score
-24.166
kcal/mol
LE
-1.726
kcal/mol/HA
Fit Quality
-12.34
FQ (Leeson)
HAC
14
heavy atoms
MW
212
Da
LogP
0.62
cLogP
Strain ΔE
14.7 kcal/mol
SASA buried
99%
Lipo contact
63% BSA apolar/total
SASA unbound
384 Ų
Apolar buried
240 Ų

Interaction summary

HB 11 HY 4 PI 2 CLASH 4

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 rank2.825Score-24.166
Inter norm-1.798Intra norm0.072
Top1000noExcludedno
Contacts18H-bonds11
Artifact reasongeometry warning; 3 clashes; 3 protein clashes
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 MET78 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 overlap17Native recall1.00
Jaccard0.94RMSD-
HB strict4Strict recall0.31
HB same residue+role4HB role recall0.36
HB same residue6HB residue recall0.55

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
466 2.226181444948287 -1.99808 -26.8962 7 10 0 0.00 0.00 - no Open
484 2.82539057884658 -1.79806 -24.1656 11 18 17 1.00 0.36 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -24.166kcal/mol
Ligand efficiency (LE) -1.7261kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.342
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 212.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.62
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -44.27kcal/mol
Minimised FF energy -58.99kcal/mol

SASA & burial

✓ computed
SASA (unbound) 383.8Ų
Total solvent-accessible surface area of free ligand
BSA total 379.0Ų
Buried surface area upon binding
BSA apolar 239.7Ų
Hydrophobic contacts buried
BSA polar 139.3Ų
Polar contacts buried
Fraction buried 98.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 63.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2015.3Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 646.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)