FAIRMol

Z45676442

Pose ID 6502 Compound 914 Pose 406

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
T10
L. infantum R5P L. infantum
Ligand Z45676442

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
27.5 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 0.45
Burial
58%
Hydrophobic fit
79%
Reason: 10 internal clashes
10 intramolecular clashes 64% of hydrophobic surface is solvent-exposed (14/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.379
ADMET + ECO + DL
ADMETscore (GDS)
0.381
absorption · distr. · metab.
DLscore
0.432
drug-likeness
P(SAFE)
0.49
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.752 kcal/mol/HA) ✓ Good fit quality (FQ -7.18) ✓ Strong H-bond network (8 bonds) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ High strain energy (27.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-21.818
kcal/mol
LE
-0.752
kcal/mol/HA
Fit Quality
-7.18
FQ (Leeson)
HAC
29
heavy atoms
MW
410
Da
LogP
4.63
cLogP
Final rank
4.3587
rank score
Inter norm
-0.830
normalised
Contacts
13
H-bonds 9
Strain ΔE
27.5 kcal/mol
SASA buried
58%
Lipo contact
79% BSA apolar/total
SASA unbound
683 Ų
Apolar buried
312 Ų

Interaction summary

HBA 8 HY 3 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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.

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 overlap13Native recall0.76
Jaccard0.76RMSD-
HB strict7Strict recall0.54
HB same residue+role5HB role recall0.45
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
486 2.2643234977159934 -0.891603 -23.1502 3 14 0 0.00 0.00 - no Open
418 2.9395177241522035 -0.985511 -29.3215 9 19 4 0.24 0.09 - no Open
406 4.358746489442853 -0.830209 -21.8179 9 13 13 0.76 0.45 - 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 -21.818kcal/mol
Ligand efficiency (LE) -0.7523kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.182
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 410.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.63
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 74.74kcal/mol
Minimised FF energy 47.20kcal/mol

SASA & burial

✓ computed
SASA (unbound) 682.5Ų
Total solvent-accessible surface area of free ligand
BSA total 397.4Ų
Buried surface area upon binding
BSA apolar 312.2Ų
Hydrophobic contacts buried
BSA polar 85.2Ų
Polar contacts buried
Fraction buried 58.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2279.5Ų
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 730.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)