FAIRMol

Z45635483

Pose ID 6754 Compound 2247 Pose 658

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 Z45635483

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
30.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.82
Burial
66%
Hydrophobic fit
59%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.102 kcal/mol/HA) ✓ Good fit quality (FQ -9.87) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (66% SASA buried) ✗ Very high strain energy (30.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-26.441
kcal/mol
LE
-1.102
kcal/mol/HA
Fit Quality
-9.87
FQ (Leeson)
HAC
24
heavy atoms
MW
368
Da
LogP
2.43
cLogP
Strain ΔE
30.3 kcal/mol
SASA buried
66%
Lipo contact
59% BSA apolar/total
SASA unbound
612 Ų
Apolar buried
237 Ų

Interaction summary

HB 13 HY 5 PI 2 CLASH 2

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
Final rank5.142Score-26.441
Inter norm-1.150Intra norm0.049
Top1000noExcludedno
Contacts16H-bonds13
Artifact reasongeometry warning; 9 clashes; 3 protein clashes; high strain Δ 30.3
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 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 strict11Strict recall0.85
HB same residue+role9HB role recall0.82
HB same residue9HB residue recall0.82

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
641 0.996170229026272 -1.32395 -28.1168 8 13 0 0.00 0.00 - no Open
635 1.5521669381048986 -1.09042 -23.7226 6 14 0 0.00 0.00 - no Open
647 2.5350330653132933 -1.18347 -26.7149 11 17 5 0.29 0.18 - no Open
662 2.5760465111665063 -1.18521 -25.9775 10 16 0 0.00 0.00 - no Open
643 2.859482682481522 -0.983196 -22.5121 9 13 0 0.00 0.00 - no Open
653 2.912148041490271 -1.31011 -29.0433 12 20 0 0.00 0.00 - no Open
651 3.165601413469841 -0.982393 -21.7643 6 10 0 0.00 0.00 - no Open
653 3.221699438426105 -1.16465 -25.7672 9 15 0 0.00 0.00 - no Open
658 5.142005379099134 -1.15028 -26.4406 13 16 16 0.94 0.82 - 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 -26.441kcal/mol
Ligand efficiency (LE) -1.1017kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.873
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 368.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.43
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -56.46kcal/mol
Minimised FF energy -86.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 611.9Ų
Total solvent-accessible surface area of free ligand
BSA total 403.8Ų
Buried surface area upon binding
BSA apolar 237.0Ų
Hydrophobic contacts buried
BSA polar 166.7Ų
Polar contacts buried
Fraction buried 66.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 58.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2187.4Ų
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 674.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)