FAIRMol

Z45636695

Pose ID 14187 Compound 3463 Pose 629

DB fairmolDocking 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 Z45636695
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
21.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.89
Burial
88%
Hydrophobic fit
58%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 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 (-1.496 kcal/mol/HA) ✓ Good fit quality (FQ -10.70) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (88% SASA buried) ✗ High strain energy (21.6 kcal/mol) ✗ Geometry warnings
Score
-20.941
kcal/mol
LE
-1.496
kcal/mol/HA
Fit Quality
-10.70
FQ (Leeson)
HAC
14
heavy atoms
MW
215
Da
LogP
0.76
cLogP
Final rank
2.4663
rank score
Inter norm
-1.771
normalised
Contacts
14
H-bonds 15
Strain ΔE
21.6 kcal/mol
SASA buried
88%
Lipo contact
58% BSA apolar/total
SASA unbound
394 Ų
Apolar buried
201 Ų

Interaction summary

HBD 1 HBA 8 HY 2 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap12Native recall0.86
Jaccard0.75RMSD-
HB strict10Strict recall0.83
HB same residue+role8HB role recall0.89
HB same residue7HB residue recall0.88

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
629 2.4663162660663804 -1.77053 -20.9411 15 14 12 0.86 0.89 - no Current
621 3.2864861405693855 -1.73646 -21.9764 11 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 -20.941kcal/mol
Ligand efficiency (LE) -1.4958kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.695
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 215.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.76
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -7.90kcal/mol
Minimised FF energy -29.46kcal/mol

SASA & burial

✓ computed
SASA (unbound) 393.7Ų
Total solvent-accessible surface area of free ligand
BSA total 344.6Ų
Buried surface area upon binding
BSA apolar 200.5Ų
Hydrophobic contacts buried
BSA polar 144.1Ų
Polar contacts buried
Fraction buried 87.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 58.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1982.7Ų
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 739.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)