FAIRMol

KB_chagas_182

Pose ID 13679 Compound 4725 Pose 121

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 KB_chagas_182
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
50.2 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.63, H-bond role recall 0.56
Burial
71%
Hydrophobic fit
78%
Reason: strain 50.2 kcal/mol
strain ΔE 50.2 kcal/mol 5 protein-contact clashes 5 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (9/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.866 kcal/mol/HA) ✓ Good fit quality (FQ -8.35) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (50.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-25.973
kcal/mol
LE
-0.866
kcal/mol/HA
Fit Quality
-8.35
FQ (Leeson)
HAC
30
heavy atoms
MW
432
Da
LogP
1.00
cLogP
Final rank
4.0238
rank score
Inter norm
-0.854
normalised
Contacts
17
H-bonds 11
Strain ΔE
50.2 kcal/mol
SASA buried
71%
Lipo contact
78% BSA apolar/total
SASA unbound
723 Ų
Apolar buried
395 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: 4.

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
Jaccard0.63RMSD-
HB strict7Strict recall0.58
HB same residue+role5HB role recall0.56
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
152 1.885832576215488 -0.768338 -19.9302 3 17 0 0.00 0.00 - no Open
121 4.023819554819628 -0.854065 -25.9725 11 17 12 0.86 0.56 - 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 -25.973kcal/mol
Ligand efficiency (LE) -0.8658kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.351
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 431.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.00
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 50.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -44.61kcal/mol
Minimised FF energy -94.83kcal/mol

SASA & burial

✓ computed
SASA (unbound) 722.6Ų
Total solvent-accessible surface area of free ligand
BSA total 510.3Ų
Buried surface area upon binding
BSA apolar 395.4Ų
Hydrophobic contacts buried
BSA polar 114.9Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2343.5Ų
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 741.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)