FAIRMol

Z2235799010

Pose ID 14029 Compound 5199 Pose 471

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 Z2235799010
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
22.8 kcal/mol
Protein clashes
0
Internal clashes
8
Native overlap
contact recall 0.71, Jaccard 0.56, H-bond role recall 0.33
Burial
84%
Hydrophobic fit
87%
Reason: 8 internal clashes
8 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.423 kcal/mol/HA) ✓ Good fit quality (FQ -11.41) ✓ Good H-bonds (4 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ High strain energy (22.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.622
kcal/mol
LE
-1.423
kcal/mol/HA
Fit Quality
-11.41
FQ (Leeson)
HAC
18
heavy atoms
MW
241
Da
LogP
1.56
cLogP
Final rank
1.4538
rank score
Inter norm
-1.455
normalised
Contacts
14
H-bonds 6
Strain ΔE
22.8 kcal/mol
SASA buried
84%
Lipo contact
87% BSA apolar/total
SASA unbound
458 Ų
Apolar buried
334 Ų

Interaction summary

HBD 2 HBA 2 HY 5 PI 4 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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 overlap10Native recall0.71
Jaccard0.56RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue4HB residue recall0.50

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
471 1.4537614609925045 -1.45469 -25.6216 6 14 10 0.71 0.33 - no Current
471 1.797089458625806 -1.08145 -13.9251 5 9 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 -25.622kcal/mol
Ligand efficiency (LE) -1.4234kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.408
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 241.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.56
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.07kcal/mol
Minimised FF energy 53.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 457.9Ų
Total solvent-accessible surface area of free ligand
BSA total 384.0Ų
Buried surface area upon binding
BSA apolar 334.0Ų
Hydrophobic contacts buried
BSA polar 50.1Ų
Polar contacts buried
Fraction buried 83.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2128.3Ų
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 756.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)