FAIRMol

Z44305068

Pose ID 10095 Compound 4352 Pose 609

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 Z44305068
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 but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
16.4 kcal/mol
Protein clashes
0
Internal clashes
7
Native overlap
contact recall 0.54, Jaccard 0.37
Burial
76%
Hydrophobic fit
80%
Reason: 7 internal clashes
7 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.946 kcal/mol/HA) ✓ Good fit quality (FQ -8.82) ✓ Good H-bonds (4 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (16.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-25.538
kcal/mol
LE
-0.946
kcal/mol/HA
Fit Quality
-8.82
FQ (Leeson)
HAC
27
heavy atoms
MW
401
Da
LogP
3.74
cLogP
Final rank
2.3770
rank score
Inter norm
-0.995
normalised
Contacts
13
H-bonds 7
Strain ΔE
16.4 kcal/mol
SASA buried
76%
Lipo contact
80% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
383 Ų

Interaction summary

HBD 2 HBA 2 HY 7 PI 0 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap7Native recall0.54
Jaccard0.37RMSD-
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
590 1.6987671708136833 -1.00673 -27.7555 4 13 0 0.00 - - no Open
609 2.377009491885119 -0.994915 -25.5376 7 13 7 0.54 - - no Current
595 2.4016172153969837 -1.15873 -32.7604 11 14 0 0.00 - - no Open
584 3.2968822391372923 -0.716215 -20.2599 5 12 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 -25.538kcal/mol
Ligand efficiency (LE) -0.9458kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.824
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 400.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.74
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -50.17kcal/mol
Minimised FF energy -66.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 627.0Ų
Total solvent-accessible surface area of free ligand
BSA total 477.8Ų
Buried surface area upon binding
BSA apolar 383.4Ų
Hydrophobic contacts buried
BSA polar 94.4Ų
Polar contacts buried
Fraction buried 76.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2942.0Ų
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 1561.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)