FAIRMol

Z46095617

Pose ID 14002 Compound 3748 Pose 444

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 Z46095617
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
21.7 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.44
Burial
79%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 62% of hydrophobic surface is solvent-exposed (10/16 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-1.180 kcal/mol/HA) ✓ Good fit quality (FQ -10.07) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ High strain energy (21.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-24.785
kcal/mol
LE
-1.180
kcal/mol/HA
Fit Quality
-10.07
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
2.45
cLogP
Final rank
2.7794
rank score
Inter norm
-1.240
normalised
Contacts
15
H-bonds 10
Strain ΔE
21.7 kcal/mol
SASA buried
79%
Lipo contact
73% BSA apolar/total
SASA unbound
543 Ų
Apolar buried
310 Ų

Interaction summary

HBD 1 HBA 5 HY 2 PI 2 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap11Native recall0.79
Jaccard0.61RMSD-
HB strict5Strict recall0.42
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
424 2.3932190855693745 -1.45448 -26.5004 10 18 0 0.00 0.00 - no Open
444 2.7794455180169857 -1.24005 -24.7849 10 15 11 0.79 0.44 - no Current
411 2.930107433319709 -1.19578 -24.5943 5 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 -24.785kcal/mol
Ligand efficiency (LE) -1.1802kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.067
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.45
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 21.73kcal/mol
Minimised FF energy 0.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 542.6Ų
Total solvent-accessible surface area of free ligand
BSA total 426.5Ų
Buried surface area upon binding
BSA apolar 309.6Ų
Hydrophobic contacts buried
BSA polar 116.9Ų
Polar contacts buried
Fraction buried 78.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2150.7Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 745.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)