FAIRMol

Z56175890

Pose ID 10010 Compound 3681 Pose 524

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 Z56175890
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
38.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.67
Burial
67%
Hydrophobic fit
84%
Reason: 1 severe internal clashes
1 severe internal clashes 2 protein-contact clashes 45% of hydrophobic surface appears solvent-exposed (10/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.763 kcal/mol/HA) ✓ Good fit quality (FQ -7.44) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Very high strain energy (38.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-23.664
kcal/mol
LE
-0.763
kcal/mol/HA
Fit Quality
-7.44
FQ (Leeson)
HAC
31
heavy atoms
MW
421
Da
LogP
2.97
cLogP
Final rank
3.1718
rank score
Inter norm
-0.793
normalised
Contacts
12
H-bonds 7
Strain ΔE
38.0 kcal/mol
SASA buried
67%
Lipo contact
84% BSA apolar/total
SASA unbound
715 Ų
Apolar buried
402 Ų

Interaction summary

HBD 1 HBA 5 HY 6 PI 0 CLASH 2 Severe 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap10Native recall0.77
Jaccard0.67RMSD-
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
427 2.182184379482028 -0.769376 -20.4346 4 16 0 0.00 - - no Open
446 3.0383046858348886 -0.673977 -16.8721 6 13 0 0.00 - - no Open
524 3.171791925310239 -0.792532 -23.6643 7 12 10 0.77 - - 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 -23.664kcal/mol
Ligand efficiency (LE) -0.7634kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.437
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 421.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.97
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 50.00kcal/mol
Minimised FF energy 11.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 715.2Ų
Total solvent-accessible surface area of free ligand
BSA total 480.4Ų
Buried surface area upon binding
BSA apolar 401.8Ų
Hydrophobic contacts buried
BSA polar 78.6Ų
Polar contacts buried
Fraction buried 67.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3061.7Ų
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 1540.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)