FAIRMol

Z19456024

Pose ID 6572 Compound 1319 Pose 476

DB SELECTIONDocking 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 Z19456024

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
21.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.55
Burial
55%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 59% of hydrophobic surface appears solvent-exposed (13/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.836 kcal/mol/HA) ✓ Good fit quality (FQ -8.22) ✓ Strong H-bond network (11 bonds) ✓ Good burial (55% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ High strain energy (21.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-26.746
kcal/mol
LE
-0.836
kcal/mol/HA
Fit Quality
-8.22
FQ (Leeson)
HAC
32
heavy atoms
MW
467
Da
LogP
4.70
cLogP
Final rank
2.8527
rank score
Inter norm
-0.830
normalised
Contacts
14
H-bonds 15
Strain ΔE
21.5 kcal/mol
SASA buried
55%
Lipo contact
66% BSA apolar/total
SASA unbound
717 Ų
Apolar buried
258 Ų

Interaction summary

HBA 11 HY 2 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 overlap13Native recall0.76
Jaccard0.72RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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
481 0.833260595904217 -0.99353 -31.3183 8 13 0 0.00 0.00 - no Open
488 0.9430789113896668 -0.763464 -24.1793 3 16 0 0.00 0.00 - no Open
469 2.5792744908747576 -0.930947 -30.9076 7 15 4 0.24 0.18 - no Open
482 2.61080621143186 -0.91774 -24.0255 12 19 0 0.00 0.00 - no Open
503 2.6537518010083168 -0.872065 -27.8131 5 13 0 0.00 0.00 - no Open
537 2.741837643516047 -0.70956 -24.207 4 16 0 0.00 0.00 - no Open
476 2.8526863726121 -0.830155 -26.7459 15 14 13 0.76 0.55 - no Current
495 3.187958920184594 -0.765818 -26.7542 11 14 0 0.00 0.00 - no Open
516 3.9807987113699346 -0.690298 -20.9193 5 14 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 -26.746kcal/mol
Ligand efficiency (LE) -0.8358kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.219
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 466.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.08kcal/mol
Minimised FF energy 27.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 717.3Ų
Total solvent-accessible surface area of free ligand
BSA total 394.0Ų
Buried surface area upon binding
BSA apolar 258.1Ų
Hydrophobic contacts buried
BSA polar 135.9Ų
Polar contacts buried
Fraction buried 54.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2225.0Ų
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 702.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)