FAIRMol

Z223826364

Pose ID 10037 Compound 4300 Pose 551

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
T15
T. brucei TR (Dimer cleft site) T. brucei Dimer cleft site
Ligand Z223826364
PDB9IFF↗

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 medium Native mixed SASA done
Strain ΔE
34.9 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.46, Jaccard 0.38
Burial
58%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
3 intramolecular clashes 47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.934 kcal/mol/HA) ✓ Good fit quality (FQ -8.49) ✓ Strong H-bond network (6 bonds) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Very high strain energy (34.9 kcal/mol) ✗ Geometry warnings
Score
-23.362
kcal/mol
LE
-0.934
kcal/mol/HA
Fit Quality
-8.49
FQ (Leeson)
HAC
25
heavy atoms
MW
365
Da
LogP
2.84
cLogP
Strain ΔE
34.9 kcal/mol
SASA buried
58%
Lipo contact
66% BSA apolar/total
SASA unbound
601 Ų
Apolar buried
230 Ų

Interaction summary

HB 6 HY 10 PI 0 CLASH 0 ⚠ Exposure 47%

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.
⚠️Partial hydrophobic solvent exposure
47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 17 Buried (contacted) 9 Exposed 8 LogP 2.84 H-bonds 6
Exposed fragments: phenyl (8/8 atoms exposed)
Final rank1.606Score-23.362
Inter norm-0.971Intra norm0.037
Top1000noExcludedno
Contacts9H-bonds6
Artifact reasongeometry warning; 3 clashes; 1 protein clash; high strain Δ 34.9
Residues
ALA90 GLY214 GLY215 LYS211 LYS216 LYS89 PRO212 PRO213 VAL88

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap6Native recall0.46
Jaccard0.38RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

489 residues
Protein targetT15Atoms7420
Residues489Chains1
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:204

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
492 1.6014055927374748 -0.746844 -18.1096 5 7 0 0.00 - - no Open
551 1.6059920393199745 -0.971222 -23.3622 6 9 6 0.46 - - no Current
488 4.206459564715441 -1.22556 -31.1307 12 17 0 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 -23.362kcal/mol
Ligand efficiency (LE) -0.9345kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.495
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 365.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.84
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -19.15kcal/mol
Minimised FF energy -54.05kcal/mol

SASA & burial

✓ computed
SASA (unbound) 601.1Ų
Total solvent-accessible surface area of free ligand
BSA total 350.8Ų
Buried surface area upon binding
BSA apolar 230.2Ų
Hydrophobic contacts buried
BSA polar 120.7Ų
Polar contacts buried
Fraction buried 58.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2908.0Ų
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 4005.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1546.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)