FAIRMol

Z227838904

Pose ID 6563 Compound 3491 Pose 467

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 Z227838904

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
27.3 kcal/mol
Protein clashes
0
Internal clashes
5
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.27
Burial
78%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
5 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (5/11 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 (-1.353 kcal/mol/HA) ✓ Good fit quality (FQ -11.09) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ High strain energy (27.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-25.711
kcal/mol
LE
-1.353
kcal/mol/HA
Fit Quality
-11.09
FQ (Leeson)
HAC
19
heavy atoms
MW
318
Da
LogP
2.90
cLogP
Strain ΔE
27.3 kcal/mol
SASA buried
78%
Lipo contact
68% BSA apolar/total
SASA unbound
479 Ų
Apolar buried
255 Ų

Interaction summary

HB 12 HY 6 PI 1 CLASH 0 ⚠ Exposure 45%

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
No clash · clashes detected for this pose.
⚠️Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 11 Buried (contacted) 6 Exposed 5 LogP 2.9 H-bonds 12
Exposed fragments: phenyl (4/5 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank3.691Score-25.711
Inter norm-1.307Intra norm-0.046
Top1000noExcludedno
Contacts14H-bonds12
Artifact reasongeometry warning; 5 clashes; 3 protein clashes; moderate strain Δ 27.3
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 HIS105 HIS14 HIS141 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 overlap13Native recall0.76
Jaccard0.72RMSD-
HB strict4Strict recall0.31
HB same residue+role3HB role recall0.27
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
467 3.6912812257077907 -1.30738 -25.7106 12 14 13 0.76 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 -25.711kcal/mol
Ligand efficiency (LE) -1.3532kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.092
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 317.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.90
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.78kcal/mol
Minimised FF energy 3.46kcal/mol

SASA & burial

✓ computed
SASA (unbound) 478.6Ų
Total solvent-accessible surface area of free ligand
BSA total 375.1Ų
Buried surface area upon binding
BSA apolar 255.2Ų
Hydrophobic contacts buried
BSA polar 120.0Ų
Polar contacts buried
Fraction buried 78.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2075.2Ų
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 649.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)