FAIRMol

OHD_Leishmania_45

Pose ID 10845 Compound 4795 Pose 2

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_Leishmania_45
PDB5S9T↗

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
51.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.92, Jaccard 0.46, H-bond role recall 1.00
Burial
77%
Hydrophobic fit
81%
Reason: strain 51.6 kcal/mol
strain ΔE 51.6 kcal/mol 1 protein-contact clashes 61% of hydrophobic surface is solvent-exposed (25/41 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Alert DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Acceptable LE (-0.253 kcal/mol/HA) ✓ Good fit quality (FQ -2.86) ✓ Good H-bonds (5 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Extreme strain energy (51.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (23)
Score
-14.680
kcal/mol
LE
-0.253
kcal/mol/HA
Fit Quality
-2.86
FQ (Leeson)
HAC
58
heavy atoms
MW
811
Da
LogP
0.36
cLogP
Final rank
3.8587
rank score
Inter norm
-0.435
normalised
Contacts
23
H-bonds 7
Strain ΔE
51.6 kcal/mol
SASA buried
77%
Lipo contact
81% BSA apolar/total
SASA unbound
1080 Ų
Apolar buried
670 Ų

Interaction summary

HBD 3 HBA 2 HY 11 PI 3 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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap11Native recall0.92
Jaccard0.46RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
2 3.8587452292750015 -0.435479 -14.6802 7 23 11 0.92 1.00 - 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 -14.680kcal/mol
Ligand efficiency (LE) -0.2531kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -2.864
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 58HA

Physicochemical properties
Molecular weight 810.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.36
Lipinski: ≤ 5
Rotatable bonds 18

Conformational strain (MMFF94s)
Strain energy (ΔE) 51.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 186.77kcal/mol
Minimised FF energy 135.15kcal/mol

SASA & burial

✓ computed
SASA (unbound) 1080.0Ų
Total solvent-accessible surface area of free ligand
BSA total 827.0Ų
Buried surface area upon binding
BSA apolar 669.6Ų
Hydrophobic contacts buried
BSA polar 157.3Ų
Polar contacts buried
Fraction buried 76.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6828.2Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2070.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)