FAIRMol

Z246803428

Pose ID 6516 Compound 2703 Pose 420

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 Z246803428

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
20.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.27
Burial
73%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes 47% of hydrophobic surface appears solvent-exposed (8/17 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 (-0.916 kcal/mol/HA) ✓ Good fit quality (FQ -8.08) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (20.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-21.064
kcal/mol
LE
-0.916
kcal/mol/HA
Fit Quality
-8.08
FQ (Leeson)
HAC
23
heavy atoms
MW
328
Da
LogP
3.35
cLogP
Strain ΔE
20.2 kcal/mol
SASA buried
73%
Lipo contact
80% BSA apolar/total
SASA unbound
565 Ų
Apolar buried
333 Ų

Interaction summary

HB 8 HY 4 PI 1 CLASH 2 ⚠ Exposure 47%
⚠️Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17 Buried (contacted) 9 Exposed 8 LogP 3.35 H-bonds 8
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank3.582Score-21.064
Inter norm-1.037Intra norm0.121
Top1000noExcludedno
Contacts17H-bonds8
Artifact reasongeometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 20.2
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 LEU101 SER46 THR74 TYR49

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

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 overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict5Strict recall0.38
HB same residue+role3HB role recall0.27
HB same residue4HB residue recall0.36

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
416 0.026635046374333067 -1.35456 -25.6301 3 16 0 0.00 0.00 - no Open
451 0.9928778871593091 -1.1221 -22.1084 4 15 0 0.00 0.00 - no Open
420 3.582389504247814 -1.03685 -21.0643 8 17 16 0.94 0.27 - 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 -21.064kcal/mol
Ligand efficiency (LE) -0.9158kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.083
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 328.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.35
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 63.83kcal/mol
Minimised FF energy 43.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 564.9Ų
Total solvent-accessible surface area of free ligand
BSA total 413.5Ų
Buried surface area upon binding
BSA apolar 332.9Ų
Hydrophobic contacts buried
BSA polar 80.7Ų
Polar contacts buried
Fraction buried 73.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2240.8Ų
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 657.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)