FAIRMol

Z1222343478

Pose ID 13446 Compound 5233 Pose 567

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand Z1222343478
PDB9IFH↗

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 high Native strong SASA done
Strain ΔE
20.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.38, H-bond role recall 1.00
Burial
67%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
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 (-0.746 kcal/mol/HA) ✓ Good fit quality (FQ -6.48) ✓ Good H-bonds (3 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ High strain energy (20.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-16.420
kcal/mol
LE
-0.746
kcal/mol/HA
Fit Quality
-6.48
FQ (Leeson)
HAC
22
heavy atoms
MW
322
Da
LogP
1.70
cLogP
Final rank
2.7700
rank score
Inter norm
-0.861
normalised
Contacts
10
H-bonds 5
Strain ΔE
20.8 kcal/mol
SASA buried
67%
Lipo contact
92% BSA apolar/total
SASA unbound
522 Ų
Apolar buried
323 Ų

Interaction summary

HBD 3 HY 4 PI 1 CLASH 1

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.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap5Native recall0.62
Jaccard0.38RMSD-
HB strict1Strict recall0.50
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
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:264; 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
567 2.7699958678635492 -0.861244 -16.4202 5 10 5 0.62 1.00 - 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 -16.420kcal/mol
Ligand efficiency (LE) -0.7464kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.480
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 321.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.70
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.85kcal/mol
Minimised FF energy 67.08kcal/mol

SASA & burial

✓ computed
SASA (unbound) 521.5Ų
Total solvent-accessible surface area of free ligand
BSA total 351.6Ų
Buried surface area upon binding
BSA apolar 323.0Ų
Hydrophobic contacts buried
BSA polar 28.6Ų
Polar contacts buried
Fraction buried 67.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3054.5Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1506.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)