FAIRMol

OSA_Lib_136

Pose ID 10366 Compound 84 Pose 201

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 OSA_Lib_136
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
41.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.58, Jaccard 0.33
Burial
74%
Hydrophobic fit
99%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular 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 Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.654 kcal/mol/HA) ✓ Good fit quality (FQ -6.54) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (99%) ✗ Extreme strain energy (41.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (12)
Score
-22.233
kcal/mol
LE
-0.654
kcal/mol/HA
Fit Quality
-6.54
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
1.38
cLogP
Final rank
1.5140
rank score
Inter norm
-0.681
normalised
Contacts
16
H-bonds 2
Strain ΔE
41.8 kcal/mol
SASA buried
74%
Lipo contact
99% BSA apolar/total
SASA unbound
791 Ų
Apolar buried
581 Ų

Interaction summary

HBD 2 HY 10 PI 0 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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 overlap7Native recall0.58
Jaccard0.33RMSD-
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
215 0.8808035645888104 -0.771589 -19.497 2 20 0 0.00 - - no Open
201 1.5140003379755091 -0.68149 -22.2325 2 16 7 0.58 - - no Current
211 2.4988849149567898 -0.736673 -22.9655 2 18 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 -22.233kcal/mol
Ligand efficiency (LE) -0.6539kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.543
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 462.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 41.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 240.24kcal/mol
Minimised FF energy 198.43kcal/mol

SASA & burial

✓ computed
SASA (unbound) 791.0Ų
Total solvent-accessible surface area of free ligand
BSA total 587.2Ų
Buried surface area upon binding
BSA apolar 580.6Ų
Hydrophobic contacts buried
BSA polar 6.6Ų
Polar contacts buried
Fraction buried 74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 98.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3399.7Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1461.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)