FAIRMol

Z49620451

Pose ID 6521 Compound 3108 Pose 425

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 Z49620451

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
32.1 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.55
Burial
72%
Hydrophobic fit
76%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 43% of hydrophobic surface appears solvent-exposed (9/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.844 kcal/mol/HA) ✓ Good fit quality (FQ -7.88) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ Very high strain energy (32.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-22.791
kcal/mol
LE
-0.844
kcal/mol/HA
Fit Quality
-7.88
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
3.51
cLogP
Final rank
4.5597
rank score
Inter norm
-0.975
normalised
Contacts
15
H-bonds 10
Strain ΔE
32.1 kcal/mol
SASA buried
72%
Lipo contact
76% BSA apolar/total
SASA unbound
631 Ų
Apolar buried
344 Ų

Interaction summary

HBD 1 HBA 5 HY 1 PI 2 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap14Native recall0.82
Jaccard0.78RMSD-
HB strict5Strict recall0.38
HB same residue+role6HB role recall0.55
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
446 1.9053133468203727 -1.27344 -33.5749 13 18 0 0.00 0.00 - no Open
425 4.559732283636909 -0.975435 -22.7906 10 15 14 0.82 0.55 - 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 -22.791kcal/mol
Ligand efficiency (LE) -0.8441kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.875
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.51
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 124.79kcal/mol
Minimised FF energy 92.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 631.3Ų
Total solvent-accessible surface area of free ligand
BSA total 453.8Ų
Buried surface area upon binding
BSA apolar 344.1Ų
Hydrophobic contacts buried
BSA polar 109.7Ų
Polar contacts buried
Fraction buried 71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2245.0Ų
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 673.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)