FAIRMol

Z49684351

Pose ID 6743 Compound 3520 Pose 647

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 Z49684351

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
46.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.82, Jaccard 0.78, H-bond role recall 0.27
Burial
81%
Hydrophobic fit
77%
Reason: strain 46.2 kcal/mol
strain ΔE 46.2 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 38% of hydrophobic surface appears solvent-exposed (6/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.592 kcal/mol/HA) ✓ Good fit quality (FQ -5.05) ✓ Good H-bonds (5 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Extreme strain energy (46.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-12.433
kcal/mol
LE
-0.592
kcal/mol/HA
Fit Quality
-5.05
FQ (Leeson)
HAC
21
heavy atoms
MW
297
Da
LogP
2.03
cLogP
Final rank
4.1434
rank score
Inter norm
-1.171
normalised
Contacts
15
H-bonds 8
Strain ΔE
46.2 kcal/mol
SASA buried
81%
Lipo contact
77% BSA apolar/total
SASA unbound
528 Ų
Apolar buried
329 Ų

Interaction summary

HBD 1 HBA 4 HY 3 PI 1 CLASH 4

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

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
Jaccard0.78RMSD-
HB strict5Strict recall0.38
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

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
647 4.14336861593964 -1.17113 -12.4326 8 15 14 0.82 0.27 - 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 -12.433kcal/mol
Ligand efficiency (LE) -0.5920kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.050
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 297.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.03
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 129.75kcal/mol
Minimised FF energy 83.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 528.1Ų
Total solvent-accessible surface area of free ligand
BSA total 425.8Ų
Buried surface area upon binding
BSA apolar 329.0Ų
Hydrophobic contacts buried
BSA polar 96.8Ų
Polar contacts buried
Fraction buried 80.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2189.0Ų
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 658.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)