FAIRMol

Z31309289

Pose ID 6752 Compound 3438 Pose 656

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 Z31309289

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
12.0 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.73
Burial
79%
Hydrophobic fit
68%
Reason: 8 internal clashes
8 protein-contact clashes 8 intramolecular clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.828 kcal/mol/HA) ✓ Good fit quality (FQ -7.07) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Moderate strain (12.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-17.395
kcal/mol
LE
-0.828
kcal/mol/HA
Fit Quality
-7.07
FQ (Leeson)
HAC
21
heavy atoms
MW
274
Da
LogP
2.90
cLogP
Strain ΔE
12.0 kcal/mol
SASA buried
79%
Lipo contact
68% BSA apolar/total
SASA unbound
526 Ų
Apolar buried
285 Ų

Interaction summary

HB 11 HY 6 PI 1 CLASH 8 ⚠ Exposure 52%

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
53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17 Buried (contacted) 8 Exposed 9 LogP 2.9 H-bonds 11
Exposed fragments: phenyl (3/5 atoms exposed)phenyl (6/6 atoms exposed)
Final rank2.854Score-17.395
Inter norm-1.222Intra norm0.393
Top1000noExcludedno
Contacts17H-bonds11
Artifact reasongeometry warning; 6 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 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 overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict9Strict recall0.69
HB same residue+role8HB role recall0.73
HB same residue10HB residue recall0.91

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
656 2.8538601164203743 -1.22168 -17.395 11 17 16 0.94 0.73 - 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 -17.395kcal/mol
Ligand efficiency (LE) -0.8283kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.065
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 274.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.90
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.02kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.72kcal/mol
Minimised FF energy 52.70kcal/mol

SASA & burial

✓ computed
SASA (unbound) 525.5Ų
Total solvent-accessible surface area of free ligand
BSA total 416.3Ų
Buried surface area upon binding
BSA apolar 284.9Ų
Hydrophobic contacts buried
BSA polar 131.3Ų
Polar contacts buried
Fraction buried 79.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2149.5Ų
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 661.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)