FAIRMol

Z123660746

Pose ID 10749 Compound 3824 Pose 584

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 Z123660746
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
20.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.42, Jaccard 0.26
Burial
66%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model
ECOscore
0.768
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.425
ADMET + ECO + DL
ADMETscore (GDS)
0.281
absorption · distr. · metab.
DLscore
0.475
drug-likeness
P(SAFE)
0.53
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.069 kcal/mol/HA) ✓ Good fit quality (FQ -9.72) ✓ Good H-bonds (5 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ High strain energy (20.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-26.732
kcal/mol
LE
-1.069
kcal/mol/HA
Fit Quality
-9.72
FQ (Leeson)
HAC
25
heavy atoms
MW
360
Da
LogP
1.69
cLogP
Final rank
2.1061
rank score
Inter norm
-1.069
normalised
Contacts
12
H-bonds 5
Strain ΔE
20.9 kcal/mol
SASA buried
66%
Lipo contact
89% BSA apolar/total
SASA unbound
618 Ų
Apolar buried
365 Ų

Interaction summary

HBD 2 HBA 3 HY 4 PI 0 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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
Jaccard0.26RMSD-
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
584 2.106146974438608 -1.06853 -26.7322 5 12 5 0.42 - - no Current
586 4.082232393124092 -0.919619 -20.4542 3 17 0 0.00 - - no Open
577 4.30785066686902 -0.970864 -23.1171 5 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 -26.732kcal/mol
Ligand efficiency (LE) -1.0693kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.721
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.69
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -42.38kcal/mol
Minimised FF energy -63.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 618.3Ų
Total solvent-accessible surface area of free ligand
BSA total 408.4Ų
Buried surface area upon binding
BSA apolar 365.3Ų
Hydrophobic contacts buried
BSA polar 43.2Ų
Polar contacts buried
Fraction buried 66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3094.4Ų
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 1475.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)