FAIRMol

Z19507438

Pose ID 6477 Compound 3452 Pose 381

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 Z19507438

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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
13.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.65, Jaccard 0.55, H-bond role recall 0.36
Burial
77%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (8/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.964 kcal/mol/HA) ✓ Good fit quality (FQ -8.51) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (13.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-22.171
kcal/mol
LE
-0.964
kcal/mol/HA
Fit Quality
-8.51
FQ (Leeson)
HAC
23
heavy atoms
MW
329
Da
LogP
3.61
cLogP
Final rank
3.1003
rank score
Inter norm
-1.066
normalised
Contacts
14
H-bonds 8
Strain ΔE
13.4 kcal/mol
SASA buried
77%
Lipo contact
80% BSA apolar/total
SASA unbound
572 Ų
Apolar buried
355 Ų

Interaction summary

HBA 7 HY 1 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap11Native recall0.65
Jaccard0.55RMSD-
HB strict6Strict recall0.46
HB same residue+role4HB role recall0.36
HB same residue4HB residue recall0.36

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
381 3.10028479027858 -1.0656 -22.1714 8 14 11 0.65 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 -22.171kcal/mol
Ligand efficiency (LE) -0.9640kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.508
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 329.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.61
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.38kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 35.75kcal/mol
Minimised FF energy 22.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 572.1Ų
Total solvent-accessible surface area of free ligand
BSA total 442.6Ų
Buried surface area upon binding
BSA apolar 354.7Ų
Hydrophobic contacts buried
BSA polar 88.0Ų
Polar contacts buried
Fraction buried 77.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2178.9Ų
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 690.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)