FAIRMol

Z32421752

Pose ID 11376 Compound 2297 Pose 533

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand Z32421752
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
23.6 kcal/mol
Protein clashes
5
Internal clashes
6
Native overlap
contact recall 0.75, Jaccard 0.41, H-bond role recall 0.00
Burial
85%
Hydrophobic fit
61%
Reason: 6 internal clashes
5 protein-contact clashes 6 intramolecular clashes 50% of hydrophobic surface appears solvent-exposed (7/14 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.902
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.517
ADMET + ECO + DL
ADMETscore (GDS)
0.426
absorption · distr. · metab.
DLscore
0.447
drug-likeness
P(SAFE)
0.09
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 (-0.876 kcal/mol/HA) ✓ Good fit quality (FQ -7.96) ✓ Good H-bonds (5 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ High strain energy (23.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-21.892
kcal/mol
LE
-0.876
kcal/mol/HA
Fit Quality
-7.96
FQ (Leeson)
HAC
25
heavy atoms
MW
404
Da
LogP
0.56
cLogP
Final rank
4.7803
rank score
Inter norm
-0.955
normalised
Contacts
19
H-bonds 11
Strain ΔE
23.6 kcal/mol
SASA buried
85%
Lipo contact
61% BSA apolar/total
SASA unbound
616 Ų
Apolar buried
320 Ų

Interaction summary

HBD 2 HBA 3 HY 5 PI 2 CLASH 6

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

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 overlap9Native recall0.75
Jaccard0.41RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
501 1.406540502809502 -0.776521 -15.751 7 13 0 0.00 0.00 - no Open
531 1.7669910686618124 -0.828226 -19.6464 4 14 0 0.00 0.00 - no Open
555 2.019091271852642 -0.95225 -18.4019 5 15 0 0.00 0.00 - no Open
473 4.144549198167141 -1.23926 -27.7812 10 16 0 0.00 0.00 - no Open
504 4.245746357076541 -1.0618 -22.9763 7 18 0 0.00 0.00 - no Open
533 4.7802568935273655 -0.954752 -21.8921 11 19 9 0.75 0.00 - no Current
487 6.7556041603467545 -1.17079 -25.4634 13 18 0 0.00 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 -21.892kcal/mol
Ligand efficiency (LE) -0.8757kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.961
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 403.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.56
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -188.71kcal/mol
Minimised FF energy -212.32kcal/mol

SASA & burial

✓ computed
SASA (unbound) 616.3Ų
Total solvent-accessible surface area of free ligand
BSA total 522.5Ų
Buried surface area upon binding
BSA apolar 320.4Ų
Hydrophobic contacts buried
BSA polar 202.0Ų
Polar contacts buried
Fraction buried 84.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 61.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6406.9Ų
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 2053.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)