FAIRMol

Z49646854

Pose ID 6506 Compound 3436 Pose 410

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 Z49646854

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
22.9 kcal/mol
Protein clashes
0
Internal clashes
10
Native overlap
contact recall 0.82, Jaccard 0.70, H-bond role recall 0.36
Burial
74%
Hydrophobic fit
83%
Reason: 10 internal clashes
10 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.989 kcal/mol/HA) ✓ Good fit quality (FQ -8.86) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ High strain energy (22.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-23.730
kcal/mol
LE
-0.989
kcal/mol/HA
Fit Quality
-8.86
FQ (Leeson)
HAC
24
heavy atoms
MW
407
Da
LogP
4.08
cLogP
Final rank
2.8378
rank score
Inter norm
-1.125
normalised
Contacts
17
H-bonds 6
Strain ΔE
22.9 kcal/mol
SASA buried
74%
Lipo contact
83% BSA apolar/total
SASA unbound
616 Ų
Apolar buried
377 Ų

Interaction summary

HBA 6 HY 3 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.70RMSD-
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
410 2.837801316079148 -1.12528 -23.7305 6 17 14 0.82 0.36 - no Current
419 3.2962286299261825 -1.14805 -29.7989 7 13 4 0.24 0.18 - 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 -23.730kcal/mol
Ligand efficiency (LE) -0.9888kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.861
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 407.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.08
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.67kcal/mol
Minimised FF energy 89.81kcal/mol

SASA & burial

✓ computed
SASA (unbound) 616.0Ų
Total solvent-accessible surface area of free ligand
BSA total 454.6Ų
Buried surface area upon binding
BSA apolar 376.9Ų
Hydrophobic contacts buried
BSA polar 77.7Ų
Polar contacts buried
Fraction buried 73.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2284.3Ų
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 665.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)