FAIRMol

Z241739672

Pose ID 12069 Compound 4950 Pose 548

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 Z241739672
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
19.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.69, Jaccard 0.50
Burial
71%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.851 kcal/mol/HA) ✓ Good fit quality (FQ -7.73) ✓ Good H-bonds (3 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (19.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-21.265
kcal/mol
LE
-0.851
kcal/mol/HA
Fit Quality
-7.73
FQ (Leeson)
HAC
25
heavy atoms
MW
379
Da
LogP
3.05
cLogP
Strain ΔE
19.3 kcal/mol
SASA buried
71%
Lipo contact
79% BSA apolar/total
SASA unbound
624 Ų
Apolar buried
350 Ų

Interaction summary

HB 3 HY 22 PI 2 CLASH 2

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 rank3.200Score-21.265
Inter norm-0.826Intra norm-0.024
Top1000noExcludedno
Contacts14H-bonds3
Artifact reasongeometry warning; 8 clashes; 2 protein clashes
Residues
CYS52 GLU18 GLY13 GLY49 ILE106 ILE339 LEU17 MET113 SER14 THR335 TRP21 TYR110 VAL53 VAL58

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
522 0.9916044632114891 -0.761204 -18.662 4 7 0 0.00 - - no Open
522 3.185540939421633 -1.29749 -32.6293 4 24 0 0.00 - - no Open
548 3.2003001432800326 -0.826234 -21.2647 3 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 -21.265kcal/mol
Ligand efficiency (LE) -0.8506kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.733
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 378.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.05
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -64.84kcal/mol
Minimised FF energy -84.16kcal/mol

SASA & burial

✓ computed
SASA (unbound) 624.3Ų
Total solvent-accessible surface area of free ligand
BSA total 441.1Ų
Buried surface area upon binding
BSA apolar 349.9Ų
Hydrophobic contacts buried
BSA polar 91.2Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3118.1Ų
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 1487.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)