FAIRMol

Z49728506

Pose ID 6681 Compound 3579 Pose 585

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 Z49728506

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
30.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.71, Jaccard 0.67, H-bond role recall 0.36
Burial
77%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 50% of hydrophobic surface appears solvent-exposed (8/16 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 (-1.070 kcal/mol/HA) ✓ Good fit quality (FQ -9.29) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (30.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-23.550
kcal/mol
LE
-1.070
kcal/mol/HA
Fit Quality
-9.29
FQ (Leeson)
HAC
22
heavy atoms
MW
297
Da
LogP
2.60
cLogP
Final rank
5.2318
rank score
Inter norm
-1.103
normalised
Contacts
13
H-bonds 14
Strain ΔE
30.4 kcal/mol
SASA buried
77%
Lipo contact
81% BSA apolar/total
SASA unbound
521 Ų
Apolar buried
325 Ų

Interaction summary

HBA 12 HY 3 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap12Native recall0.71
Jaccard0.67RMSD-
HB strict5Strict recall0.38
HB same residue+role4HB role recall0.36
HB same residue5HB residue recall0.45

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
585 5.2318324228738335 -1.10349 -23.5496 14 13 12 0.71 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 -23.550kcal/mol
Ligand efficiency (LE) -1.0704kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.293
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 297.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.60
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.36kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 152.29kcal/mol
Minimised FF energy 121.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 520.8Ų
Total solvent-accessible surface area of free ligand
BSA total 400.4Ų
Buried surface area upon binding
BSA apolar 325.2Ų
Hydrophobic contacts buried
BSA polar 75.1Ų
Polar contacts buried
Fraction buried 76.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2191.3Ų
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 671.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)