FAIRMol

Z27167190

Pose ID 7932 Compound 1519 Pose 480

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
T12
T. brucei R5P T. brucei
Ligand Z27167190
PDB6FXS↗

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 medium Native strong SASA done
Strain ΔE
9.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.75, Jaccard 0.71, H-bond role recall 0.30
Burial
81%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.286 kcal/mol/HA) ✓ Good fit quality (FQ -10.97) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (9.2 kcal/mol) ✗ Geometry warnings
Score
-27.016
kcal/mol
LE
-1.286
kcal/mol/HA
Fit Quality
-10.97
FQ (Leeson)
HAC
21
heavy atoms
MW
298
Da
LogP
3.08
cLogP
Strain ΔE
9.2 kcal/mol
SASA buried
81%
Lipo contact
78% BSA apolar/total
SASA unbound
547 Ų
Apolar buried
345 Ų

Interaction summary

HB 8 HY 5 PI 4 CLASH 4

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 rank2.610Score-27.016
Inter norm-1.339Intra norm0.052
Top1000noExcludedno
Contacts13H-bonds8
Artifact reasongeometry warning; 3 clashes; 2 protein clashes
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 MET101 ARG46 ASP13 GLY73 HIS14 ILE15 SER74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap12Native recall0.75
Jaccard0.71RMSD-
HB strict5Strict recall0.42
HB same residue+role3HB role recall0.30
HB same residue3HB residue recall0.30

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
497 -0.4722595407225927 -1.29417 -37.6213 4 13 0 0.00 0.00 - no Open
526 2.2391537873629246 -0.987496 -19.1768 4 13 0 0.00 0.00 - no Open
480 2.6097465461908618 -1.33883 -27.0162 8 13 12 0.75 0.30 - 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 -27.016kcal/mol
Ligand efficiency (LE) -1.2865kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.973
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 298.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.08
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 9.24kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 4.94kcal/mol
Minimised FF energy -4.30kcal/mol

SASA & burial

✓ computed
SASA (unbound) 547.0Ų
Total solvent-accessible surface area of free ligand
BSA total 445.3Ų
Buried surface area upon binding
BSA apolar 345.2Ų
Hydrophobic contacts buried
BSA polar 100.1Ų
Polar contacts buried
Fraction buried 81.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2125.7Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 761.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)