FAIRMol

GemmaOHDUnisi_18

Pose ID 6390 Compound 2373 Pose 294

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 GemmaOHDUnisi_18

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
64.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.76, Jaccard 0.68, H-bond role recall 0.36
Burial
71%
Hydrophobic fit
67%
Reason: strain 64.3 kcal/mol
strain ΔE 64.3 kcal/mol 1 protein-contact clashes 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.946 kcal/mol/HA) ✓ Good fit quality (FQ -8.71) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Extreme strain energy (64.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-24.592
kcal/mol
LE
-0.946
kcal/mol/HA
Fit Quality
-8.71
FQ (Leeson)
HAC
26
heavy atoms
MW
390
Da
LogP
3.96
cLogP
Final rank
2.9673
rank score
Inter norm
-0.943
normalised
Contacts
15
H-bonds 8
Strain ΔE
64.3 kcal/mol
SASA buried
71%
Lipo contact
67% BSA apolar/total
SASA unbound
624 Ų
Apolar buried
298 Ų

Interaction summary

HBA 6 HY 2 PI 2 CLASH 1

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 overlap13Native recall0.76
Jaccard0.68RMSD-
HB strict6Strict recall0.46
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
343 0.28008345492833986 -0.918014 -22.422 4 18 0 0.00 0.00 - no Open
337 2.5893131337053408 -0.927259 -24.9952 2 14 0 0.00 0.00 - no Open
294 2.967317013168541 -0.943238 -24.5916 8 15 13 0.76 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 -24.592kcal/mol
Ligand efficiency (LE) -0.9458kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.714
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 390.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.96
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 64.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.52kcal/mol
Minimised FF energy 27.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 623.6Ų
Total solvent-accessible surface area of free ligand
BSA total 442.4Ų
Buried surface area upon binding
BSA apolar 297.8Ų
Hydrophobic contacts buried
BSA polar 144.6Ų
Polar contacts buried
Fraction buried 70.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2180.3Ų
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 672.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)