FAIRMol

Z18797958

Pose ID 11952 Compound 184 Pose 431

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 Z18797958
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
33.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.77, Jaccard 0.59
Burial
69%
Hydrophobic fit
85%
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 (-0.597 kcal/mol/HA) ✓ Good fit quality (FQ -5.92) ✓ Good H-bonds (5 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Very high strain energy (33.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-19.703
kcal/mol
LE
-0.597
kcal/mol/HA
Fit Quality
-5.92
FQ (Leeson)
HAC
33
heavy atoms
MW
446
Da
LogP
3.99
cLogP
Strain ΔE
33.0 kcal/mol
SASA buried
69%
Lipo contact
85% BSA apolar/total
SASA unbound
761 Ų
Apolar buried
450 Ų

Interaction summary

HB 5 HY 24 PI 2 CLASH 3
Final rank3.702Score-19.703
Inter norm-0.650Intra norm0.053
Top1000noExcludedno
Contacts14H-bonds5
Artifact reasongeometry warning; 14 clashes; 2 protein clashes; high strain Δ 33.0
Residues
ASP116 CYS52 GLU18 GLY49 ILE339 LEU17 MET113 SER109 SER14 THR117 THR335 TRP21 TYR110 VAL53

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

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 overlap10Native recall0.77
Jaccard0.59RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
467 1.0825630641790764 -0.767426 -24.969 2 15 0 0.00 - - no Open
477 1.4278879352923648 -0.779334 -24.8232 2 18 0 0.00 - - no Open
431 3.702162845760835 -0.650053 -19.7025 5 14 10 0.77 - - 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 -19.703kcal/mol
Ligand efficiency (LE) -0.5970kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.924
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 446.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.99
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 75.36kcal/mol
Minimised FF energy 42.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 761.0Ų
Total solvent-accessible surface area of free ligand
BSA total 527.1Ų
Buried surface area upon binding
BSA apolar 450.3Ų
Hydrophobic contacts buried
BSA polar 76.8Ų
Polar contacts buried
Fraction buried 69.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3225.5Ų
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 1499.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)