FAIRMol

Z29294093

Pose ID 11497 Compound 2981 Pose 654

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 Z29294093
PDB5S9T↗

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 strong SASA done
Strain ΔE
17.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.50, H-bond role recall 0.00
Burial
80%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.402
ADMET + ECO + DL
ADMETscore (GDS)
0.420
absorption · distr. · metab.
DLscore
0.442
drug-likeness
P(SAFE)
0.32
GDS classification
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.689 kcal/mol/HA) ✓ Good fit quality (FQ -6.77) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Moderate strain (17.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.032
kcal/mol
LE
-0.689
kcal/mol/HA
Fit Quality
-6.77
FQ (Leeson)
HAC
32
heavy atoms
MW
492
Da
LogP
2.78
cLogP
Final rank
2.3995
rank score
Inter norm
-0.706
normalised
Contacts
15
H-bonds 8
Strain ΔE
17.5 kcal/mol
SASA buried
80%
Lipo contact
71% BSA apolar/total
SASA unbound
745 Ų
Apolar buried
422 Ų

Interaction summary

HBD 2 HBA 3 HY 9 PI 2 CLASH 1

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
Jaccard0.50RMSD-
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
636 0.36756071199063006 -0.995577 -29.8272 10 14 0 0.00 0.00 - no Open
655 0.7583713310629582 -0.754114 -24.7022 5 14 0 0.00 0.00 - no Open
654 2.399465623266646 -0.706171 -22.0319 8 15 9 0.75 0.00 - 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 -22.032kcal/mol
Ligand efficiency (LE) -0.6885kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.771
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 491.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.78
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 5.75kcal/mol
Minimised FF energy -11.79kcal/mol

SASA & burial

✓ computed
SASA (unbound) 744.7Ų
Total solvent-accessible surface area of free ligand
BSA total 596.0Ų
Buried surface area upon binding
BSA apolar 422.0Ų
Hydrophobic contacts buried
BSA polar 174.0Ų
Polar contacts buried
Fraction buried 80.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6543.5Ų
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 2054.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)