FAIRMol

Z44866976

Pose ID 10131 Compound 940 Pose 645

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 Z44866976
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 strong SASA done
Strain ΔE
38.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.77, Jaccard 0.53
Burial
72%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
2 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.746 kcal/mol/HA) ✓ Good fit quality (FQ -7.26) ✓ Good H-bonds (5 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (38.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-23.115
kcal/mol
LE
-0.746
kcal/mol/HA
Fit Quality
-7.26
FQ (Leeson)
HAC
31
heavy atoms
MW
449
Da
LogP
0.91
cLogP
Final rank
4.5009
rank score
Inter norm
-0.820
normalised
Contacts
16
H-bonds 6
Strain ΔE
38.7 kcal/mol
SASA buried
72%
Lipo contact
70% BSA apolar/total
SASA unbound
714 Ų
Apolar buried
359 Ų

Interaction summary

HBD 2 HBA 3 HY 5 PI 0 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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: permissive.
Name9IFFContacts13
PoseOpen native poseHB0
IFP residues
ALA209 ARG74 ASN208 GLY214 GLY215 GLY85 LEU73 LYS211 MET70 PHE83 PRO212 PRO213 VAL88
Current overlap10Native recall0.77
Jaccard0.53RMSD-
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
633 0.05829920103739172 -1.0551 -30.9043 6 13 0 0.00 - - no Open
651 1.4156605545140337 -1.40297 -43.3583 15 18 0 0.00 - - no Open
631 2.4700797108431822 -0.817046 -22.4274 2 16 0 0.00 - - no Open
651 2.6241796803607684 -0.861067 -23.541 5 15 0 0.00 - - no Open
641 2.867756166472061 -0.918058 -26.7937 7 12 0 0.00 - - no Open
637 3.275743878737262 -0.87096 -22.8257 9 13 0 0.00 - - no Open
650 3.2986306516203525 -1.05149 -29.1371 15 12 0 0.00 - - no Open
628 4.031122152407257 -0.781668 -24.4719 5 16 0 0.00 - - no Open
645 4.500872485938668 -0.819792 -23.1151 6 16 10 0.77 - - no Current
651 4.7722691848813374 -1.01921 -26.299 12 18 0 0.00 - - no Open
640 4.779003355861554 -1.06227 -31.24 16 18 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 -23.115kcal/mol
Ligand efficiency (LE) -0.7456kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.264
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 449.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.91
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.69kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 85.40kcal/mol
Minimised FF energy 46.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 714.5Ų
Total solvent-accessible surface area of free ligand
BSA total 511.4Ų
Buried surface area upon binding
BSA apolar 359.3Ų
Hydrophobic contacts buried
BSA polar 152.1Ų
Polar contacts buried
Fraction buried 71.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2945.0Ų
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 1547.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)