FAIRMol

Z56902329

Pose ID 6444 Compound 3363 Pose 348

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 Z56902329

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
39.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.82, Jaccard 0.74, H-bond role recall 0.45
Burial
73%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.748 kcal/mol/HA) ✓ Good fit quality (FQ -6.89) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (39.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Internal clashes (6)
Score
-19.437
kcal/mol
LE
-0.748
kcal/mol/HA
Fit Quality
-6.89
FQ (Leeson)
HAC
26
heavy atoms
MW
434
Da
LogP
3.90
cLogP
Strain ΔE
39.9 kcal/mol
SASA buried
73%
Lipo contact
79% BSA apolar/total
SASA unbound
656 Ų
Apolar buried
381 Ų

Interaction summary

HB 7 HY 3 PI 3 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank0.874Score-19.437
Inter norm-0.941Intra norm0.194
Top1000noExcludedno
Contacts16H-bonds7
Artifact reasongeometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 39.9
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLN104 GLY73 GLY77 HIS105 HIS14 HIS141 LEU101 SER46 THR74 TYR49

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 overlap14Native recall0.82
Jaccard0.74RMSD-
HB strict6Strict recall0.46
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
348 0.8740691109670798 -0.941479 -19.4368 7 16 14 0.82 0.45 - no Current
399 1.1577229792848076 -0.986813 -19.3868 11 15 1 0.06 0.00 - no Open
362 1.8207036733733963 -1.05976 -19.1339 4 16 5 0.29 0.09 - no Open
494 2.004621134921909 -0.964958 -17.5011 6 15 0 0.00 0.00 - no Open
367 3.0861066535632085 -1.21974 -29.9558 8 15 0 0.00 0.00 - no Open
468 3.394597286173792 -0.938909 -18.0178 4 12 0 0.00 0.00 - 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 -19.437kcal/mol
Ligand efficiency (LE) -0.7476kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.888
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 434.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.90
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 107.09kcal/mol
Minimised FF energy 67.17kcal/mol

SASA & burial

✓ computed
SASA (unbound) 655.8Ų
Total solvent-accessible surface area of free ligand
BSA total 480.1Ų
Buried surface area upon binding
BSA apolar 381.3Ų
Hydrophobic contacts buried
BSA polar 98.8Ų
Polar contacts buried
Fraction buried 73.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2249.2Ų
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 693.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)