FAIRMol

Z370692982

Pose ID 6740 Compound 3471 Pose 644

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 Z370692982

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 high Native strong SASA done
Strain ΔE
11.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.71, Jaccard 0.57, H-bond role recall 0.36
Burial
75%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
2 protein-contact clashes 60% of hydrophobic surface is solvent-exposed (12/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.977 kcal/mol/HA) ✓ Good fit quality (FQ -9.00) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (11.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-25.401
kcal/mol
LE
-0.977
kcal/mol/HA
Fit Quality
-9.00
FQ (Leeson)
HAC
26
heavy atoms
MW
368
Da
LogP
4.53
cLogP
Final rank
3.4092
rank score
Inter norm
-0.984
normalised
Contacts
16
H-bonds 10
Strain ΔE
11.2 kcal/mol
SASA buried
75%
Lipo contact
87% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
411 Ų

Interaction summary

HBA 9 HY 2 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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
Jaccard0.57RMSD-
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
644 3.4091926343320247 -0.984038 -25.4006 10 16 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 -25.401kcal/mol
Ligand efficiency (LE) -0.9769kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.001
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 367.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.53
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 23.34kcal/mol
Minimised FF energy 12.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 627.4Ų
Total solvent-accessible surface area of free ligand
BSA total 469.7Ų
Buried surface area upon binding
BSA apolar 410.6Ų
Hydrophobic contacts buried
BSA polar 59.1Ų
Polar contacts buried
Fraction buried 74.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2292.9Ų
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 666.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)