FAIRMol

TC454

Pose ID 13790 Compound 5346 Pose 232

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 TC454
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 high Native strong SASA done
Strain ΔE
12.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.33
Burial
74%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.029 kcal/mol/HA) ✓ Good fit quality (FQ -9.71) ✓ Good H-bonds (4 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (12.6 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (10)
Score
-28.807
kcal/mol
LE
-1.029
kcal/mol/HA
Fit Quality
-9.71
FQ (Leeson)
HAC
28
heavy atoms
MW
382
Da
LogP
5.31
cLogP
Final rank
1.0619
rank score
Inter norm
-0.915
normalised
Contacts
16
H-bonds 6
Strain ΔE
12.6 kcal/mol
SASA buried
74%
Lipo contact
87% BSA apolar/total
SASA unbound
627 Ų
Apolar buried
408 Ų

Interaction summary

HBD 1 HBA 3 HY 3 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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

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 overlap14Native recall1.00
Jaccard0.88RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue4HB residue recall0.50

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
232 1.061874268691889 -0.914692 -28.8072 6 16 14 1.00 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 -28.807kcal/mol
Ligand efficiency (LE) -1.0288kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.712
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 381.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.31
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.60kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 93.03kcal/mol
Minimised FF energy 80.43kcal/mol

SASA & burial

✓ computed
SASA (unbound) 627.3Ų
Total solvent-accessible surface area of free ligand
BSA total 466.3Ų
Buried surface area upon binding
BSA apolar 407.7Ų
Hydrophobic contacts buried
BSA polar 58.6Ų
Polar contacts buried
Fraction buried 74.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2267.5Ų
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 751.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)