FAIRMol

Z57329641

Pose ID 6447 Compound 1865 Pose 351

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 Z57329641

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
42.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.55
Burial
81%
Hydrophobic fit
74%
Reason: strain 42.2 kcal/mol
strain ΔE 42.2 kcal/mol 2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.226 kcal/mol/HA) ✓ Good fit quality (FQ -10.64) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (42.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-26.975
kcal/mol
LE
-1.226
kcal/mol/HA
Fit Quality
-10.64
FQ (Leeson)
HAC
22
heavy atoms
MW
300
Da
LogP
2.34
cLogP
Final rank
4.2444
rank score
Inter norm
-1.239
normalised
Contacts
18
H-bonds 14
Strain ΔE
42.2 kcal/mol
SASA buried
81%
Lipo contact
74% BSA apolar/total
SASA unbound
549 Ų
Apolar buried
329 Ų

Interaction summary

HBD 1 HBA 8 HY 4 PI 2 CLASH 2

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

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 overlap17Native recall1.00
Jaccard0.94RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
HB same residue8HB residue recall0.73

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
384 1.9227729597104117 -1.24718 -22.8799 2 15 0 0.00 0.00 - no Open
400 2.2016388534730607 -0.848466 -18.3576 8 9 0 0.00 0.00 - no Open
384 3.3750488365769824 -1.02187 -19.6438 7 15 0 0.00 0.00 - no Open
371 3.6601675047117235 -1.17959 -21.142 8 16 0 0.00 0.00 - no Open
351 4.244383742935142 -1.23884 -26.9752 14 18 17 1.00 0.55 - 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 -26.975kcal/mol
Ligand efficiency (LE) -1.2261kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.645
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 300.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.34
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.20kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 142.31kcal/mol
Minimised FF energy 100.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 548.7Ų
Total solvent-accessible surface area of free ligand
BSA total 445.6Ų
Buried surface area upon binding
BSA apolar 329.5Ų
Hydrophobic contacts buried
BSA polar 116.1Ų
Polar contacts buried
Fraction buried 81.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2178.0Ų
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 671.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)