FAIRMol

Z45690049

Pose ID 6465 Compound 2345 Pose 369

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 Z45690049

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
23.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.27
Burial
76%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
1 protein-contact clashes 46% of hydrophobic surface appears solvent-exposed (6/13 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 (-1.079 kcal/mol/HA) ✓ Good fit quality (FQ -9.03) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ High strain energy (23.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-21.591
kcal/mol
LE
-1.079
kcal/mol/HA
Fit Quality
-9.03
FQ (Leeson)
HAC
20
heavy atoms
MW
291
Da
LogP
2.50
cLogP
Strain ΔE
23.0 kcal/mol
SASA buried
76%
Lipo contact
72% BSA apolar/total
SASA unbound
487 Ų
Apolar buried
267 Ų

Interaction summary

HB 7 HY 4 PI 1 CLASH 1 ⚠ Exposure 46%

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
⚠️Partial hydrophobic solvent exposure
46% of hydrophobic surface appears solvent-exposed (6/13 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 13 Buried (contacted) 7 Exposed 6 LogP 2.5 H-bonds 7
Exposed fragments: phenyl (6/6 atoms exposed)
Final rank2.570Score-21.591
Inter norm-1.216Intra norm0.137
Top1000noExcludedno
Contacts16H-bonds7
Artifact reasongeometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 23.0
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 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 overlap16Native recall0.94
Jaccard0.94RMSD-
HB strict3Strict recall0.23
HB same residue+role3HB role recall0.27
HB same residue6HB residue recall0.55

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
378 0.05775259357945925 -1.17644 -23.6553 4 15 0 0.00 0.00 - no Open
369 2.569683356068281 -1.21628 -21.5908 7 16 16 0.94 0.27 - no Current
417 3.8166388278332093 -1.221 -19.5899 10 17 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 -21.591kcal/mol
Ligand efficiency (LE) -1.0795kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.034
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 291.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.50
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.15kcal/mol
Minimised FF energy 28.16kcal/mol

SASA & burial

✓ computed
SASA (unbound) 486.7Ų
Total solvent-accessible surface area of free ligand
BSA total 369.6Ų
Buried surface area upon binding
BSA apolar 266.8Ų
Hydrophobic contacts buried
BSA polar 102.7Ų
Polar contacts buried
Fraction buried 75.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2096.9Ų
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 704.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)