FAIRMol

Z2737721067

Pose ID 11417 Compound 2027 Pose 574

DB fairmolDocking 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 Z2737721067
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 mixed SASA done
Strain ΔE
14.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.33, Jaccard 0.21, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.371 kcal/mol/HA) ✓ Good fit quality (FQ -11.69) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (14.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-28.782
kcal/mol
LE
-1.371
kcal/mol/HA
Fit Quality
-11.69
FQ (Leeson)
HAC
21
heavy atoms
MW
282
Da
LogP
3.59
cLogP
Final rank
1.8618
rank score
Inter norm
-1.119
normalised
Contacts
11
H-bonds 6
Strain ΔE
14.3 kcal/mol
SASA buried
82%
Lipo contact
86% BSA apolar/total
SASA unbound
494 Ų
Apolar buried
348 Ų

Interaction summary

HBD 2 HBA 4 HY 7 PI 1 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 overlap4Native recall0.33
Jaccard0.21RMSD-
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
573 0.551576491845297 -1.40245 -35.3105 9 15 0 0.00 0.00 - no Open
543 1.3208835826658616 -1.35843 -32.4374 8 12 0 0.00 0.00 - no Open
574 1.8617713990789397 -1.11879 -28.7815 6 11 4 0.33 0.00 - no Current
551 2.739289209847508 -1.19332 -24.7027 6 13 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 -28.782kcal/mol
Ligand efficiency (LE) -1.3705kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.690
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.59
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 68.83kcal/mol
Minimised FF energy 54.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 494.4Ų
Total solvent-accessible surface area of free ligand
BSA total 405.1Ų
Buried surface area upon binding
BSA apolar 347.9Ų
Hydrophobic contacts buried
BSA polar 57.2Ų
Polar contacts buried
Fraction buried 81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6404.7Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2082.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)