FAIRMol

Z426369012

Pose ID 6645 Compound 855 Pose 549

DB SELECTIONDocking 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 Z426369012

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
28.6 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 1.00, Jaccard 0.94, H-bond role recall 0.55
Burial
67%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (9/22 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 (-0.825 kcal/mol/HA) ✓ Good fit quality (FQ -7.87) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (28.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.912
kcal/mol
LE
-0.825
kcal/mol/HA
Fit Quality
-7.87
FQ (Leeson)
HAC
29
heavy atoms
MW
405
Da
LogP
4.40
cLogP
Final rank
2.8587
rank score
Inter norm
-0.913
normalised
Contacts
18
H-bonds 13
Strain ΔE
28.6 kcal/mol
SASA buried
67%
Lipo contact
69% BSA apolar/total
SASA unbound
678 Ų
Apolar buried
312 Ų

Interaction summary

HBD 1 HBA 7 HY 3 PI 2 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap17Native recall1.00
Jaccard0.94RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue8HB residue recall0.73

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
550 0.7089563717843353 -1.16107 -32.7603 7 17 0 0.00 0.00 - no Open
574 1.563273033931963 -0.894916 -24.9454 11 16 0 0.00 0.00 - no Open
570 1.8983530217649327 -0.895592 -25.6438 4 17 0 0.00 0.00 - no Open
540 2.188469065975241 -1.0946 -32.4734 8 16 0 0.00 0.00 - no Open
551 2.207343591774533 -0.891831 -26.4179 4 16 0 0.00 0.00 - no Open
552 2.6137459609030174 -0.787817 -13.6074 6 13 0 0.00 0.00 - no Open
549 2.8587233897033926 -0.913163 -23.9116 13 18 17 1.00 0.55 - no Current
575 3.0497306452736783 -0.876647 -24.2283 4 18 0 0.00 0.00 - no Open
579 3.14401003598703 -0.81951 -20.0537 7 14 0 0.00 0.00 - no Open
557 3.2521974787035832 -0.981282 -25.668 4 19 0 0.00 0.00 - no Open
564 3.7549715815477414 -1.09269 -33.0977 16 20 0 0.00 0.00 - no Open
549 4.546760674497128 -1.06745 -31.929 6 19 0 0.00 0.00 - 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 -23.912kcal/mol
Ligand efficiency (LE) -0.8245kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.871
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 405.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.40
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 134.23kcal/mol
Minimised FF energy 105.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 678.3Ų
Total solvent-accessible surface area of free ligand
BSA total 451.9Ų
Buried surface area upon binding
BSA apolar 312.1Ų
Hydrophobic contacts buried
BSA polar 139.8Ų
Polar contacts buried
Fraction buried 66.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2243.7Ų
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 709.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)