FAIRMol

Z25107081

Pose ID 11487 Compound 1566 Pose 644

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 Z25107081
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
15.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.25, H-bond role recall 1.00
Burial
81%
Hydrophobic fit
47%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.116 kcal/mol/HA) ✓ Good fit quality (FQ -9.15) ✓ Good H-bonds (4 bonds) ✓ Deep burial (81% SASA buried) ✗ Moderate strain (15.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-21.205
kcal/mol
LE
-1.116
kcal/mol/HA
Fit Quality
-9.15
FQ (Leeson)
HAC
19
heavy atoms
MW
292
Da
LogP
2.64
cLogP
Final rank
1.6426
rank score
Inter norm
-1.210
normalised
Contacts
13
H-bonds 7
Strain ΔE
15.2 kcal/mol
SASA buried
81%
Lipo contact
47% BSA apolar/total
SASA unbound
479 Ų
Apolar buried
184 Ų

Interaction summary

HBD 1 HBA 3 HY 5 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap5Native recall0.42
Jaccard0.25RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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
637 -0.12491101091613598 -1.50432 -29.0327 2 10 0 0.00 0.00 - no Open
624 0.859553254517949 -1.84028 -30.5415 8 11 0 0.00 0.00 - no Open
645 1.3544903360149785 -1.49695 -26.5081 10 14 0 0.00 0.00 - no Open
644 1.6425695927885842 -1.20951 -21.2053 7 13 5 0.42 1.00 - no Current
638 2.036705655377867 -1.58228 -28.5129 11 17 0 0.00 0.00 - no Open
644 2.4572488566700317 -1.44642 -26.4617 8 13 0 0.00 0.00 - no Open
632 2.5202235143508624 -1.84946 -32.4157 10 14 0 0.00 0.00 - no Open
641 5.406612215688473 -1.36205 -24.0266 14 16 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 -21.205kcal/mol
Ligand efficiency (LE) -1.1161kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.148
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.64
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.52kcal/mol
Minimised FF energy 29.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 478.8Ų
Total solvent-accessible surface area of free ligand
BSA total 388.8Ų
Buried surface area upon binding
BSA apolar 183.9Ų
Hydrophobic contacts buried
BSA polar 204.9Ų
Polar contacts buried
Fraction buried 81.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 47.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6219.8Ų
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 2093.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)