FAIRMol

OHD_Leishmania_456

Pose ID 10180 Compound 1428 Pose 15

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand OHD_Leishmania_456
PDB6RB5↗

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 mixed SASA done
Strain ΔE
14.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.25
Burial
64%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes
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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.959 kcal/mol/HA) ✓ Good fit quality (FQ -8.71) ✓ Good H-bonds (4 bonds) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (14.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-23.964
kcal/mol
LE
-0.959
kcal/mol/HA
Fit Quality
-8.71
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
2.02
cLogP
Final rank
3.2305
rank score
Inter norm
-0.988
normalised
Contacts
13
H-bonds 5
Strain ΔE
14.9 kcal/mol
SASA buried
64%
Lipo contact
81% BSA apolar/total
SASA unbound
595 Ų
Apolar buried
310 Ų

Interaction summary

HBD 2 HBA 2 HY 4 PI 0 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
No pi · π–π interactions detected for this pose.

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.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap5Native recall0.42
Jaccard0.25RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221

Receptor context

1 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 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
37 0.004767659810388354 -1.37861 -30.4982 6 15 0 0.00 - - no Open
30 2.6969487096829448 -1.26117 -31.2387 12 14 0 0.00 - - no Open
26 3.0481352297410775 -0.910607 -17.2426 6 18 0 0.00 - - no Open
15 3.230473428426704 -0.987778 -23.9638 5 13 5 0.42 - - no Current
32 3.8545254112429492 -1.1403 -20.7475 6 13 0 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 -23.964kcal/mol
Ligand efficiency (LE) -0.9586kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.714
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 353.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.02
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -111.33kcal/mol
Minimised FF energy -126.23kcal/mol

SASA & burial

✓ computed
SASA (unbound) 594.9Ų
Total solvent-accessible surface area of free ligand
BSA total 382.9Ų
Buried surface area upon binding
BSA apolar 310.0Ų
Hydrophobic contacts buried
BSA polar 72.9Ų
Polar contacts buried
Fraction buried 64.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3066.4Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1505.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)