FAIRMol

ulfkktlib_191

Pose ID 11745 Compound 4965 Pose 224

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
T18
T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)
Ligand ulfkktlib_191
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 strong SASA done
Strain ΔE
33.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.57
Burial
48%
Hydrophobic fit
97%
Reason: no major geometry red flags detected
1 protein-contact clashes 44% of hydrophobic surface appears solvent-exposed (12/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.643 kcal/mol/HA) ✓ Good fit quality (FQ -6.26) ✓ Good H-bonds (3 bonds) ✓ Good burial (48% SASA buried) ✓ Lipophilic contacts well-matched (97%) ✗ Very high strain energy (33.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-19.936
kcal/mol
LE
-0.643
kcal/mol/HA
Fit Quality
-6.26
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
4.32
cLogP
Final rank
3.7803
rank score
Inter norm
-0.689
normalised
Contacts
9
H-bonds 3
Strain ΔE
33.8 kcal/mol
SASA buried
48%
Lipo contact
97% BSA apolar/total
SASA unbound
758 Ų
Apolar buried
355 Ų

Interaction summary

HBD 3 HY 3 PI 1 CLASH 1

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.
Name6RB5Contacts13
PoseOpen native poseHB0
IFP residues
ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap8Native recall0.62
Jaccard0.57RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT18Atoms7550
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
224 3.7802854958478824 -0.688859 -19.9363 3 9 8 0.62 - - 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 -19.936kcal/mol
Ligand efficiency (LE) -0.6431kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.265
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 418.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.32
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 69.16kcal/mol
Minimised FF energy 35.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 757.9Ų
Total solvent-accessible surface area of free ligand
BSA total 365.6Ų
Buried surface area upon binding
BSA apolar 354.6Ų
Hydrophobic contacts buried
BSA polar 11.1Ų
Polar contacts buried
Fraction buried 48.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 97.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3286.5Ų
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 1519.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)