FAIRMol

Z49539320

Pose ID 14078 Compound 3375 Pose 520

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
T21
T. cruzi R5P T. cruzi
Ligand Z49539320
PDB3K7O↗

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
13.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.80, H-bond role recall 0.56
Burial
81%
Hydrophobic fit
82%
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 (-1.286 kcal/mol/HA) ✓ Good fit quality (FQ -10.30) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Moderate strain (13.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Internal clashes (7)
Score
-23.140
kcal/mol
LE
-1.286
kcal/mol/HA
Fit Quality
-10.30
FQ (Leeson)
HAC
18
heavy atoms
MW
242
Da
LogP
2.25
cLogP
Strain ΔE
13.5 kcal/mol
SASA buried
81%
Lipo contact
82% BSA apolar/total
SASA unbound
492 Ų
Apolar buried
326 Ų

Interaction summary

HB 9 HY 5 PI 4 CLASH 3

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 rank1.010Score-23.140
Inter norm-1.339Intra norm0.054
Top1000noExcludedno
Contacts13H-bonds9
Artifact reasongeometry warning; 7 clashes; 9 protein contact clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 SER71 TYR46

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap12Native recall0.86
Jaccard0.80RMSD-
HB strict5Strict recall0.42
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
520 1.0099013821183984 -1.3392 -23.1404 9 13 12 0.86 0.56 - no Current
496 1.6271997530033997 -1.41466 -24.4118 7 16 0 0.00 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 -23.140kcal/mol
Ligand efficiency (LE) -1.2856kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.303
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 242.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.25
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.47kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 37.98kcal/mol
Minimised FF energy 24.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 492.1Ų
Total solvent-accessible surface area of free ligand
BSA total 398.7Ų
Buried surface area upon binding
BSA apolar 326.2Ų
Hydrophobic contacts buried
BSA polar 72.5Ų
Polar contacts buried
Fraction buried 81.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2160.1Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 740.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)