FAIRMol

Z56887099

Pose ID 6610 Compound 2932 Pose 514

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 Z56887099

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
37.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36
Burial
65%
Hydrophobic fit
88%
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 (-0.703 kcal/mol/HA) ✓ Good fit quality (FQ -6.97) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Very high strain energy (37.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-23.182
kcal/mol
LE
-0.703
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
33
heavy atoms
MW
461
Da
LogP
5.19
cLogP
Strain ΔE
37.6 kcal/mol
SASA buried
65%
Lipo contact
88% BSA apolar/total
SASA unbound
754 Ų
Apolar buried
433 Ų

Interaction summary

HB 7 HY 4 PI 4 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 rank4.458Score-23.182
Inter norm-0.732Intra norm0.029
Top1000noExcludedno
Contacts14H-bonds7
Artifact reasongeometry warning; 18 clashes; 2 protein clashes; high strain Δ 37.6
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY77 HIS105 HIS14 HIS141 LEU136 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 strict6Strict recall0.46
HB same residue+role4HB role recall0.36
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
525 2.0215541752592547 -0.724726 -19.2697 5 15 0 0.00 0.00 - no Open
506 3.138918837258046 -0.785555 -22.7184 3 16 0 0.00 0.00 - no Open
511 3.3119931433194325 -0.683503 -16.7223 4 11 0 0.00 0.00 - no Open
491 3.385380428621768 -0.934817 -25.8045 5 18 0 0.00 0.00 - no Open
514 4.458260016453443 -0.731588 -23.1817 7 14 13 0.76 0.36 - 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 -23.182kcal/mol
Ligand efficiency (LE) -0.7025kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.970
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 460.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.19
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.60kcal/mol
Minimised FF energy 53.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 753.8Ų
Total solvent-accessible surface area of free ligand
BSA total 491.6Ų
Buried surface area upon binding
BSA apolar 433.2Ų
Hydrophobic contacts buried
BSA polar 58.4Ų
Polar contacts buried
Fraction buried 65.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2341.6Ų
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 714.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)