FAIRMol

Z56891524

Pose ID 13954 Compound 5323 Pose 396

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 Z56891524
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
31.4 kcal/mol
Protein clashes
4
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.44
Burial
86%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
4 protein-contact clashes 5 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 (-1.090 kcal/mol/HA) ✓ Good fit quality (FQ -8.73) ✓ Good H-bonds (4 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (31.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (5)
Score
-19.614
kcal/mol
LE
-1.090
kcal/mol/HA
Fit Quality
-8.73
FQ (Leeson)
HAC
18
heavy atoms
MW
264
Da
LogP
-0.24
cLogP
Final rank
-0.0303
rank score
Inter norm
-1.429
normalised
Contacts
14
H-bonds 7
Strain ΔE
31.4 kcal/mol
SASA buried
86%
Lipo contact
80% BSA apolar/total
SASA unbound
470 Ų
Apolar buried
322 Ų

Interaction summary

HBD 2 HBA 2 HY 3 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
Jaccard0.75RMSD-
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
396 -0.030344148799122263 -1.42911 -19.6137 7 14 12 0.86 0.44 - 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 -19.614kcal/mol
Ligand efficiency (LE) -1.0897kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.733
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 264.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.24
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 70.33kcal/mol
Minimised FF energy 38.91kcal/mol

SASA & burial

✓ computed
SASA (unbound) 469.9Ų
Total solvent-accessible surface area of free ligand
BSA total 401.8Ų
Buried surface area upon binding
BSA apolar 322.2Ų
Hydrophobic contacts buried
BSA polar 79.5Ų
Polar contacts buried
Fraction buried 85.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2101.1Ų
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 744.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)