FAIRMol

TC149

Pose ID 13749 Compound 5380 Pose 191

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 TC149
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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
18.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.33
Burial
69%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
2 protein-contact clashes 59% of hydrophobic surface appears solvent-exposed (17/29 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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.
B — Bioaccumulative (BCF>2000)
Persistent
Yes
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Risk
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.929 kcal/mol/HA) ✓ Good fit quality (FQ -9.14) ✓ Good H-bonds (3 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Moderate strain (18.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-29.741
kcal/mol
LE
-0.929
kcal/mol/HA
Fit Quality
-9.14
FQ (Leeson)
HAC
32
heavy atoms
MW
435
Da
LogP
5.99
cLogP
Final rank
1.9451
rank score
Inter norm
-0.889
normalised
Contacts
15
H-bonds 6
Strain ΔE
18.9 kcal/mol
SASA buried
69%
Lipo contact
89% BSA apolar/total
SASA unbound
720 Ų
Apolar buried
441 Ų

Interaction summary

HBD 1 HBA 2 HY 3 PI 0 CLASH 2

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

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 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
191 1.9450792623269497 -0.888627 -29.7412 6 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 -29.741kcal/mol
Ligand efficiency (LE) -0.9294kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.140
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 434.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.99
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.58kcal/mol
Minimised FF energy 72.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 720.1Ų
Total solvent-accessible surface area of free ligand
BSA total 495.6Ų
Buried surface area upon binding
BSA apolar 440.9Ų
Hydrophobic contacts buried
BSA polar 54.7Ų
Polar contacts buried
Fraction buried 68.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 89.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2327.8Ų
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 801.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)