FAIRMol

Z44825913

Pose ID 6497 Compound 3585 Pose 401

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 Z44825913

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 medium Native strong SASA done
Strain ΔE
36.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.75, H-bond role recall 0.45
Burial
73%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
2 protein-contact clashes 72% of hydrophobic surface is solvent-exposed (18/25 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. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
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 (-0.906 kcal/mol/HA) ✓ Good fit quality (FQ -8.83) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (36.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)
Score
-28.097
kcal/mol
LE
-0.906
kcal/mol/HA
Fit Quality
-8.83
FQ (Leeson)
HAC
31
heavy atoms
MW
418
Da
LogP
5.31
cLogP
Final rank
5.3462
rank score
Inter norm
-0.825
normalised
Contacts
18
H-bonds 9
Strain ΔE
36.8 kcal/mol
SASA buried
73%
Lipo contact
81% BSA apolar/total
SASA unbound
734 Ų
Apolar buried
435 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 2

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

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: 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
Jaccard0.75RMSD-
HB strict4Strict recall0.31
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
410 1.7301889751935473 -0.775791 -16.9657 2 19 0 0.00 0.00 - no Open
471 2.141084736041115 -0.759534 -24.1872 6 23 0 0.00 0.00 - no Open
401 5.346156234149343 -0.824603 -28.0973 9 18 15 0.88 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 -28.097kcal/mol
Ligand efficiency (LE) -0.9064kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.830
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 418.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.31
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 122.65kcal/mol
Minimised FF energy 85.82kcal/mol

SASA & burial

✓ computed
SASA (unbound) 733.7Ų
Total solvent-accessible surface area of free ligand
BSA total 536.0Ų
Buried surface area upon binding
BSA apolar 434.8Ų
Hydrophobic contacts buried
BSA polar 101.2Ų
Polar contacts buried
Fraction buried 73.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2354.7Ų
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 676.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)