FAIRMol

Z31546662

Pose ID 10135 Compound 1136 Pose 649

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 Z31546662
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
36.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.69, Jaccard 0.43
Burial
73%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.747 kcal/mol/HA) ✓ Good fit quality (FQ -7.47) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Very high strain energy (36.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-25.382
kcal/mol
LE
-0.747
kcal/mol/HA
Fit Quality
-7.47
FQ (Leeson)
HAC
34
heavy atoms
MW
494
Da
LogP
4.50
cLogP
Final rank
2.7598
rank score
Inter norm
-0.695
normalised
Contacts
17
H-bonds 2
Strain ΔE
36.9 kcal/mol
SASA buried
73%
Lipo contact
84% BSA apolar/total
SASA unbound
784 Ų
Apolar buried
479 Ų

Interaction summary

HBD 1 HBA 1 HY 9 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

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 overlap9Native recall0.69
Jaccard0.43RMSD-
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
639 1.051162183249214 -0.765976 -23.8632 1 21 0 0.00 - - no Open
649 1.4959546590231498 -0.916605 -30.3287 3 16 0 0.00 - - no Open
652 2.58167094213282 -0.959563 -32.1826 9 16 0 0.00 - - no Open
633 2.623146021429106 -0.826889 -30.9615 3 19 0 0.00 - - no Open
651 2.6248033608736447 -0.718694 -27.2045 1 13 0 0.00 - - no Open
657 2.7275256208261216 -0.63831 -23.8774 6 15 0 0.00 - - no Open
649 2.7597669128772693 -0.694922 -25.3817 2 17 9 0.69 - - no Current
653 2.912625357589612 -0.722263 -20.346 5 12 0 0.00 - - no Open
651 4.248767369254387 -0.555035 -20.1268 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 -25.382kcal/mol
Ligand efficiency (LE) -0.7465kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.470
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 494.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.50
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 177.27kcal/mol
Minimised FF energy 140.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 783.5Ų
Total solvent-accessible surface area of free ligand
BSA total 570.7Ų
Buried surface area upon binding
BSA apolar 478.6Ų
Hydrophobic contacts buried
BSA polar 92.1Ų
Polar contacts buried
Fraction buried 72.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3100.4Ų
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 1546.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)