FAIRMol

Z1069312128

Pose ID 6716 Compound 1479 Pose 620

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 Z1069312128

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 and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
19.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.45
Burial
99%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.532 kcal/mol/HA) ✓ Good fit quality (FQ -10.95) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (99% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Moderate strain (19.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-21.441
kcal/mol
LE
-1.532
kcal/mol/HA
Fit Quality
-10.95
FQ (Leeson)
HAC
14
heavy atoms
MW
190
Da
LogP
1.03
cLogP
Strain ΔE
19.2 kcal/mol
SASA buried
99%
Lipo contact
91% BSA apolar/total
SASA unbound
392 Ų
Apolar buried
352 Ų

Interaction summary

HB 8 HY 5 PI 2 CLASH 4

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 rank1.327Score-21.441
Inter norm-1.816Intra norm0.284
Top1000noExcludedno
Contacts17H-bonds8
Artifact reasongeometry warning; 5 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 MET78 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 strict5Strict recall0.38
HB same residue+role5HB role recall0.45
HB same residue7HB residue recall0.64

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
612 -1.0490341654596096 -1.8319 -21.1471 6 14 0 0.00 0.00 - no Open
620 1.3272393928996011 -1.81556 -21.4409 8 17 16 0.94 0.45 - 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 -21.441kcal/mol
Ligand efficiency (LE) -1.5315kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.950
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 190.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.03
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.17kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 60.93kcal/mol
Minimised FF energy 41.77kcal/mol

SASA & burial

✓ computed
SASA (unbound) 391.5Ų
Total solvent-accessible surface area of free ligand
BSA total 386.6Ų
Buried surface area upon binding
BSA apolar 351.6Ų
Hydrophobic contacts buried
BSA polar 35.0Ų
Polar contacts buried
Fraction buried 98.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2127.3Ų
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 646.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)