FAIRMol

Z19081445

Pose ID 6548 Compound 2349 Pose 452

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 Z19081445

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
22.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.45
Burial
77%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
1 protein-contact clashes 69% of hydrophobic surface is solvent-exposed (11/16 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
0.768
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.549
ADMET + ECO + DL
ADMETscore (GDS)
0.528
absorption · distr. · metab.
DLscore
0.456
drug-likeness
P(SAFE)
0.79
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.939 kcal/mol/HA) ✓ Good fit quality (FQ -8.77) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ High strain energy (22.0 kcal/mol) ✗ Geometry warnings
Score
-25.365
kcal/mol
LE
-0.939
kcal/mol/HA
Fit Quality
-8.77
FQ (Leeson)
HAC
27
heavy atoms
MW
409
Da
LogP
1.78
cLogP
Final rank
2.0757
rank score
Inter norm
-0.946
normalised
Contacts
17
H-bonds 11
Strain ΔE
22.0 kcal/mol
SASA buried
77%
Lipo contact
70% BSA apolar/total
SASA unbound
651 Ų
Apolar buried
352 Ų

Interaction summary

HBA 8 HY 3 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap15Native recall0.88
Jaccard0.79RMSD-
HB strict7Strict recall0.54
HB same residue+role5HB role recall0.45
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
439 0.0743856335420149 -0.834733 -24.5557 2 18 0 0.00 0.00 - no Open
452 2.0757484440128646 -0.945836 -25.3647 11 17 15 0.88 0.45 - no Current
446 2.9414058320002976 -1.06804 -28.416 11 17 5 0.29 0.18 - 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 -25.365kcal/mol
Ligand efficiency (LE) -0.9394kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.765
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 409.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.78
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -1.15kcal/mol
Minimised FF energy -23.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 650.7Ų
Total solvent-accessible surface area of free ligand
BSA total 500.3Ų
Buried surface area upon binding
BSA apolar 351.7Ų
Hydrophobic contacts buried
BSA polar 148.6Ų
Polar contacts buried
Fraction buried 76.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2168.8Ų
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 696.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)