FAIRMol

Z64648195

Pose ID 6560 Compound 3183 Pose 464

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 Z64648195

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 high Native strong SASA done
Strain ΔE
21.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.71, Jaccard 0.67, H-bond role recall 0.45
Burial
63%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact clashes 64% of hydrophobic surface is solvent-exposed (14/22 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.718 kcal/mol/HA) ✓ Good fit quality (FQ -6.99) ✓ Strong H-bond network (6 bonds) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (21.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-22.242
kcal/mol
LE
-0.718
kcal/mol/HA
Fit Quality
-6.99
FQ (Leeson)
HAC
31
heavy atoms
MW
452
Da
LogP
5.10
cLogP
Final rank
3.5753
rank score
Inter norm
-0.820
normalised
Contacts
13
H-bonds 13
Strain ΔE
21.0 kcal/mol
SASA buried
63%
Lipo contact
73% BSA apolar/total
SASA unbound
708 Ų
Apolar buried
327 Ų

Interaction summary

HBA 6 HY 2 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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 overlap12Native recall0.71
Jaccard0.67RMSD-
HB strict7Strict recall0.54
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
479 0.932266955788502 -0.948942 -28.7392 6 17 0 0.00 0.00 - no Open
462 2.904350206753341 -0.887834 -24.5104 10 15 5 0.29 0.18 - no Open
459 3.5339060627915737 -1.00826 -23.847 7 19 0 0.00 0.00 - no Open
464 3.5753226198764536 -0.819839 -22.2419 13 13 12 0.71 0.45 - no Current
479 4.63852025203437 -0.727277 -22.0257 5 11 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 -22.242kcal/mol
Ligand efficiency (LE) -0.7175kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.990
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 451.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.10
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.01kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 10.01kcal/mol
Minimised FF energy -11.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 707.9Ų
Total solvent-accessible surface area of free ligand
BSA total 445.9Ų
Buried surface area upon binding
BSA apolar 326.6Ų
Hydrophobic contacts buried
BSA polar 119.3Ų
Polar contacts buried
Fraction buried 63.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2237.5Ų
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 699.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)