FAIRMol

Z2144222809

Pose ID 13496 Compound 5300 Pose 617

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand Z2144222809
PDB9IFH↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
63.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.56, H-bond role recall 0.00
Burial
36%
Hydrophobic fit
70%
Reason: strain 63.0 kcal/mol
strain ΔE 63.0 kcal/mol 2 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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.686 kcal/mol/HA) ✓ Good fit quality (FQ -6.75) ✓ Good H-bonds (5 bonds) ✓ Lipophilic contacts well-matched (70%) ✗ Extreme strain energy (63.0 kcal/mol) ✗ Poor burial (36% SASA buried) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-21.962
kcal/mol
LE
-0.686
kcal/mol/HA
Fit Quality
-6.75
FQ (Leeson)
HAC
32
heavy atoms
MW
445
Da
LogP
-1.63
cLogP
Final rank
4.3311
rank score
Inter norm
-0.595
normalised
Contacts
6
H-bonds 6
Strain ΔE
63.0 kcal/mol
SASA buried
36%
Lipo contact
70% BSA apolar/total
SASA unbound
635 Ų
Apolar buried
159 Ų

Interaction summary

HBD 3 HBA 2 HY 2 PI 0 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
No pi · π–π interactions detected for this pose.

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
Jaccard0.56RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
617 4.33109444740066 -0.5952 -21.9625 6 6 5 0.62 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 -21.962kcal/mol
Ligand efficiency (LE) -0.6863kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.749
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 445.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.63
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 62.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.86kcal/mol
Minimised FF energy 28.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 634.8Ų
Total solvent-accessible surface area of free ligand
BSA total 229.1Ų
Buried surface area upon binding
BSA apolar 159.4Ų
Hydrophobic contacts buried
BSA polar 69.7Ų
Polar contacts buried
Fraction buried 36.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3017.6Ų
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 1512.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)