FAIRMol

Z1037335854

Pose ID 10086 Compound 4462 Pose 600

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 Z1037335854
PDB9IFF↗

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 medium Native mixed SASA done
Strain ΔE
17.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.46, Jaccard 0.40
Burial
71%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-1.399 kcal/mol/HA) ✓ Good fit quality (FQ -10.65) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Moderate strain (17.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-22.387
kcal/mol
LE
-1.399
kcal/mol/HA
Fit Quality
-10.65
FQ (Leeson)
HAC
16
heavy atoms
MW
280
Da
LogP
3.02
cLogP
Final rank
3.8067
rank score
Inter norm
-1.479
normalised
Contacts
8
H-bonds 9
Strain ΔE
17.3 kcal/mol
SASA buried
71%
Lipo contact
84% BSA apolar/total
SASA unbound
459 Ų
Apolar buried
272 Ų

Interaction summary

HBD 2 HBA 5 HY 4 PI 0 CLASH 3

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.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap6Native recall0.46
Jaccard0.40RMSD-
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
600 3.806661807338945 -1.47918 -22.3866 9 8 6 0.46 - - 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 -22.387kcal/mol
Ligand efficiency (LE) -1.3992kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.650
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 16HA

Physicochemical properties
Molecular weight 280.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.02
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.25kcal/mol
Minimised FF energy 12.91kcal/mol

SASA & burial

✓ computed
SASA (unbound) 459.1Ų
Total solvent-accessible surface area of free ligand
BSA total 324.8Ų
Buried surface area upon binding
BSA apolar 272.1Ų
Hydrophobic contacts buried
BSA polar 52.8Ų
Polar contacts buried
Fraction buried 70.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2862.2Ų
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 1539.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)