FAIRMol

Z1521554012

Pose ID 10741 Compound 1451 Pose 576

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand Z1521554012
PDB6RB5↗

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 mixed SASA done
Strain ΔE
38.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.50, Jaccard 0.32
Burial
68%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.795 kcal/mol/HA) ✓ Good fit quality (FQ -7.51) ✓ Good H-bonds (5 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Very high strain energy (38.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-22.263
kcal/mol
LE
-0.795
kcal/mol/HA
Fit Quality
-7.51
FQ (Leeson)
HAC
28
heavy atoms
MW
398
Da
LogP
3.12
cLogP
Final rank
3.0455
rank score
Inter norm
-0.881
normalised
Contacts
13
H-bonds 5
Strain ΔE
38.3 kcal/mol
SASA buried
68%
Lipo contact
69% BSA apolar/total
SASA unbound
629 Ų
Apolar buried
296 Ų

Interaction summary

HBD 1 HBA 4 HY 5 PI 0 CLASH 2

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.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap6Native recall0.50
Jaccard0.32RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
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:276; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
541 1.1756627018338413 -1.07597 -27.1024 8 11 0 0.00 - - no Open
549 2.1077041195670354 -0.929171 -24.9126 3 15 0 0.00 - - no Open
577 2.689294324477287 -0.751854 -19.032 5 13 0 0.00 - - no Open
576 3.045521506689257 -0.880563 -22.2631 5 13 6 0.50 - - no Current
571 3.7610343430078648 -1.06427 -28.8526 14 18 0 0.00 - - no Open
572 4.364803537312127 -0.889484 -23.7896 6 14 0 0.00 - - no Open
563 4.520953703473275 -0.951393 -24.1315 3 14 1 0.08 - - no Open
544 5.1376893518949105 -0.987943 -22.5162 16 17 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 -22.263kcal/mol
Ligand efficiency (LE) -0.7951kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.506
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 398.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.12
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.34kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.45kcal/mol
Minimised FF energy 24.12kcal/mol

SASA & burial

✓ computed
SASA (unbound) 629.2Ų
Total solvent-accessible surface area of free ligand
BSA total 426.3Ų
Buried surface area upon binding
BSA apolar 295.6Ų
Hydrophobic contacts buried
BSA polar 130.7Ų
Polar contacts buried
Fraction buried 67.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3025.4Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1465.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)