FAIRMol

Z25107081

Pose ID 6737 Compound 1566 Pose 641

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 Z25107081

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
11.7 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.55
Burial
87%
Hydrophobic fit
52%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.265 kcal/mol/HA) ✓ Good fit quality (FQ -10.37) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (87% SASA buried) ✗ Moderate strain (11.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.027
kcal/mol
LE
-1.265
kcal/mol/HA
Fit Quality
-10.37
FQ (Leeson)
HAC
19
heavy atoms
MW
292
Da
LogP
2.64
cLogP
Final rank
5.4066
rank score
Inter norm
-1.362
normalised
Contacts
16
H-bonds 14
Strain ΔE
11.7 kcal/mol
SASA buried
87%
Lipo contact
52% BSA apolar/total
SASA unbound
478 Ų
Apolar buried
215 Ų

Interaction summary

HBD 1 HBA 12 HY 3 PI 1 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 8.

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 overlap15Native recall0.88
Jaccard0.83RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue9HB residue recall0.82

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
637 -0.12491101091613598 -1.50432 -29.0327 2 10 0 0.00 0.00 - no Open
624 0.859553254517949 -1.84028 -30.5415 8 11 0 0.00 0.00 - no Open
645 1.3544903360149785 -1.49695 -26.5081 10 14 0 0.00 0.00 - no Open
644 1.6425695927885842 -1.20951 -21.2053 7 13 0 0.00 0.00 - no Open
638 2.036705655377867 -1.58228 -28.5129 11 17 5 0.29 0.18 - no Open
644 2.4572488566700317 -1.44642 -26.4617 8 13 0 0.00 0.00 - no Open
632 2.5202235143508624 -1.84946 -32.4157 10 14 0 0.00 0.00 - no Open
641 5.406612215688473 -1.36205 -24.0266 14 16 15 0.88 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 -24.027kcal/mol
Ligand efficiency (LE) -1.2646kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.365
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.64
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 40.66kcal/mol
Minimised FF energy 28.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 477.5Ų
Total solvent-accessible surface area of free ligand
BSA total 416.7Ų
Buried surface area upon binding
BSA apolar 215.5Ų
Hydrophobic contacts buried
BSA polar 201.2Ų
Polar contacts buried
Fraction buried 87.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 51.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2016.5Ų
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 651.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)