FAIRMol

Z46033738

Pose ID 6577 Compound 3569 Pose 481

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 Z46033738

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
11.6 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.36
Burial
80%
Hydrophobic fit
86%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes 63% of hydrophobic surface is solvent-exposed (12/19 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 In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.768 kcal/mol/HA) ✓ Good fit quality (FQ -6.66) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (11.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-16.887
kcal/mol
LE
-0.768
kcal/mol/HA
Fit Quality
-6.66
FQ (Leeson)
HAC
22
heavy atoms
MW
292
Da
LogP
3.93
cLogP
Final rank
5.0234
rank score
Inter norm
-1.087
normalised
Contacts
17
H-bonds 8
Strain ΔE
11.6 kcal/mol
SASA buried
80%
Lipo contact
86% BSA apolar/total
SASA unbound
559 Ų
Apolar buried
385 Ų

Interaction summary

HBD 1 HBA 4 HY 3 PI 1 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict5Strict recall0.38
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
507 1.8526976254695369 -1.09518 -26.1311 6 15 0 0.00 0.00 - no Open
494 2.842978656725251 -1.07242 -21.6358 5 13 0 0.00 0.00 - no Open
481 5.023362851115445 -1.08716 -16.8875 8 17 16 0.94 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 -16.887kcal/mol
Ligand efficiency (LE) -0.7676kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.664
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.93
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 52.41kcal/mol
Minimised FF energy 40.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 559.5Ų
Total solvent-accessible surface area of free ligand
BSA total 446.4Ų
Buried surface area upon binding
BSA apolar 385.1Ų
Hydrophobic contacts buried
BSA polar 61.3Ų
Polar contacts buried
Fraction buried 79.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2219.9Ų
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 672.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)