FAIRMol

TC48

Pose ID 13738 Compound 5382 Pose 180

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 TC48
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
14.2 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.33
Burial
77%
Hydrophobic fit
94%
Reason: 6 internal clashes
6 intramolecular clashes 48% of hydrophobic surface appears solvent-exposed (11/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.052 kcal/mol/HA) ✓ Good fit quality (FQ -9.57) ✓ Good H-bonds (3 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (94%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-26.310
kcal/mol
LE
-1.052
kcal/mol/HA
Fit Quality
-9.57
FQ (Leeson)
HAC
25
heavy atoms
MW
343
Da
LogP
4.57
cLogP
Final rank
1.9483
rank score
Inter norm
-0.977
normalised
Contacts
15
H-bonds 4
Strain ΔE
14.2 kcal/mol
SASA buried
77%
Lipo contact
94% BSA apolar/total
SASA unbound
598 Ų
Apolar buried
433 Ų

Interaction summary

HBD 1 HBA 2 HY 3 PI 0 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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 overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

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
180 1.948262421663869 -0.977428 -26.3104 4 15 13 0.93 0.33 - 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 -26.310kcal/mol
Ligand efficiency (LE) -1.0524kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.567
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 342.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.57
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 70.31kcal/mol
Minimised FF energy 56.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 597.5Ų
Total solvent-accessible surface area of free ligand
BSA total 460.4Ų
Buried surface area upon binding
BSA apolar 433.1Ų
Hydrophobic contacts buried
BSA polar 27.3Ų
Polar contacts buried
Fraction buried 77.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 94.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2298.2Ų
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 751.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)