FAIRMol

OHD_TC1_154

Pose ID 11598 Compound 4149 Pose 77

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 OHD_TC1_154
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
16.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.69, Jaccard 0.69
Burial
62%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.843 kcal/mol/HA) ✓ Good fit quality (FQ -7.86) ✓ Good H-bonds (4 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (16.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-22.750
kcal/mol
LE
-0.843
kcal/mol/HA
Fit Quality
-7.86
FQ (Leeson)
HAC
27
heavy atoms
MW
394
Da
LogP
1.81
cLogP
Strain ΔE
16.3 kcal/mol
SASA buried
62%
Lipo contact
86% BSA apolar/total
SASA unbound
602 Ų
Apolar buried
321 Ų

Interaction summary

HB 4 HY 24 PI 3 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

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

HY · Hydrophobic contacts

CLASH · Clashes
Final rank1.620Score-22.750
Inter norm-0.828Intra norm-0.014
Top1000noExcludedno
Contacts9H-bonds4
Artifact reasongeometry warning; 7 clashes; 1 protein clash
Residues
ASP116 GLU18 GLY112 LEU17 MET113 SER109 THR117 TRP21 TYR110

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
Jaccard0.69RMSD-
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
77 1.6201604781344758 -0.82826 -22.7502 4 9 9 0.69 - - no Current
107 2.611233549091898 -0.963874 -22.286 7 11 0 0.00 - - no Open
61 3.0651730804620003 -1.15707 -33.2525 6 19 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 -22.750kcal/mol
Ligand efficiency (LE) -0.8426kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.861
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 393.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.81
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.90kcal/mol
Minimised FF energy 96.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 602.3Ų
Total solvent-accessible surface area of free ligand
BSA total 370.7Ų
Buried surface area upon binding
BSA apolar 320.6Ų
Hydrophobic contacts buried
BSA polar 50.0Ų
Polar contacts buried
Fraction buried 61.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3081.9Ų
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 1481.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)