FAIRMol

Z49582855

Pose ID 13322 Compound 1194 Pose 443

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 Z49582855
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
70.7 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.75, Jaccard 0.55, H-bond role recall 0.00
Burial
56%
Hydrophobic fit
86%
Reason: strain 70.7 kcal/mol
strain ΔE 70.7 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.422 kcal/mol/HA) ✓ Good fit quality (FQ -4.19) ✓ Good H-bonds (4 bonds) ✓ Good burial (56% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Extreme strain energy (70.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-13.936
kcal/mol
LE
-0.422
kcal/mol/HA
Fit Quality
-4.19
FQ (Leeson)
HAC
33
heavy atoms
MW
466
Da
LogP
4.22
cLogP
Final rank
5.2170
rank score
Inter norm
-0.652
normalised
Contacts
9
H-bonds 6
Strain ΔE
70.7 kcal/mol
SASA buried
56%
Lipo contact
86% BSA apolar/total
SASA unbound
686 Ų
Apolar buried
331 Ų

Interaction summary

HBD 2 HBA 2 HY 3 PI 2 CLASH 4

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.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap6Native recall0.75
Jaccard0.55RMSD-
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
459 1.829936886186891 -0.833233 -18.1042 4 9 0 0.00 0.00 - no Open
400 2.919528348790917 -0.992687 -29.4876 8 20 0 0.00 0.00 - no Open
443 5.2170465664104695 -0.651954 -13.936 6 9 6 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 -13.936kcal/mol
Ligand efficiency (LE) -0.4223kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.190
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 466.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.22
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 70.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.51kcal/mol
Minimised FF energy 47.85kcal/mol

SASA & burial

✓ computed
SASA (unbound) 685.7Ų
Total solvent-accessible surface area of free ligand
BSA total 384.2Ų
Buried surface area upon binding
BSA apolar 331.1Ų
Hydrophobic contacts buried
BSA polar 53.2Ų
Polar contacts buried
Fraction buried 56.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3128.8Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1497.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)