FAIRMol

Z46033738

Pose ID 14065 Compound 3569 Pose 507

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 Z46033738
PDB3K7O↗

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
6.4 kcal/mol
Protein clashes
0
Internal clashes
7
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.44
Burial
72%
Hydrophobic fit
84%
Reason: 7 internal clashes
7 intramolecular clashes 37% of hydrophobic surface appears solvent-exposed (7/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (6.4 kcal/mol) ✓ Excellent LE (-1.188 kcal/mol/HA) ✓ Good fit quality (FQ -10.31) ✓ Good H-bonds (4 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-26.131
kcal/mol
LE
-1.188
kcal/mol/HA
Fit Quality
-10.31
FQ (Leeson)
HAC
22
heavy atoms
MW
292
Da
LogP
3.93
cLogP
Final rank
1.8527
rank score
Inter norm
-1.095
normalised
Contacts
15
H-bonds 6
Strain ΔE
6.4 kcal/mol
SASA buried
72%
Lipo contact
84% BSA apolar/total
SASA unbound
545 Ų
Apolar buried
329 Ų

Interaction summary

HBD 1 HBA 3 HY 2 PI 3 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap12Native recall0.86
Jaccard0.71RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
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
507 1.8526976254695369 -1.09518 -26.1311 6 15 12 0.86 0.44 - no Current
494 2.842978656725251 -1.07242 -21.6358 5 13 0 0.00 0.00 - no Open
481 5.023362851115445 -1.08716 -16.8875 8 17 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 -26.131kcal/mol
Ligand efficiency (LE) -1.1878kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.312
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 292.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.93
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 6.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 48.96kcal/mol
Minimised FF energy 42.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 544.5Ų
Total solvent-accessible surface area of free ligand
BSA total 389.8Ų
Buried surface area upon binding
BSA apolar 328.6Ų
Hydrophobic contacts buried
BSA polar 61.2Ų
Polar contacts buried
Fraction buried 71.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2178.9Ų
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 760.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)