FAIRMol

ulfkktlib_2140

Pose ID 11749 Compound 1145 Pose 228

DB SELECTIONDocking 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_2140
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 high Native strong SASA done
Strain ΔE
21.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.50
Burial
67%
Hydrophobic fit
84%
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
Cat. 3 — Harmful (10–100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.695 kcal/mol/HA) ✓ Good fit quality (FQ -6.64) ✓ Good H-bonds (4 bonds) ✓ Deep burial (67% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (21.2 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Internal clashes (9)
Score
-20.166
kcal/mol
LE
-0.695
kcal/mol/HA
Fit Quality
-6.64
FQ (Leeson)
HAC
29
heavy atoms
MW
393
Da
LogP
2.26
cLogP
Final rank
1.6819
rank score
Inter norm
-0.718
normalised
Contacts
14
H-bonds 5
Strain ΔE
21.2 kcal/mol
SASA buried
67%
Lipo contact
84% BSA apolar/total
SASA unbound
707 Ų
Apolar buried
396 Ų

Interaction summary

HBD 3 HBA 1 HY 9 PI 1 CLASH 2

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

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 overlap9Native recall0.69
Jaccard0.50RMSD-
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
197 1.016487118953698 -0.789839 -20.6622 0 16 0 0.00 - - no Open
245 1.5534511498284094 -0.924208 -26.2993 2 16 0 0.00 - - no Open
228 1.681936062774501 -0.718145 -20.1656 5 14 9 0.69 - - 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 -20.166kcal/mol
Ligand efficiency (LE) -0.6954kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.638
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 393.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.26
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 23.11kcal/mol
Minimised FF energy 1.89kcal/mol

SASA & burial

✓ computed
SASA (unbound) 707.1Ų
Total solvent-accessible surface area of free ligand
BSA total 471.4Ų
Buried surface area upon binding
BSA apolar 396.0Ų
Hydrophobic contacts buried
BSA polar 75.4Ų
Polar contacts buried
Fraction buried 66.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3212.6Ų
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 1487.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)