FAIRMol

KB_chagas_54

Pose ID 10984 Compound 3036 Pose 141

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand KB_chagas_54
PDB5S9T↗

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
22.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.58, Jaccard 0.35, H-bond role recall 0.00
Burial
84%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG High Ames Clear DILI Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.595 kcal/mol/HA) ✓ Good fit quality (FQ -5.61) ✓ Good H-bonds (3 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (22.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-16.647
kcal/mol
LE
-0.595
kcal/mol/HA
Fit Quality
-5.61
FQ (Leeson)
HAC
28
heavy atoms
MW
510
Da
LogP
4.70
cLogP
Final rank
1.8729
rank score
Inter norm
-0.839
normalised
Contacts
15
H-bonds 3
Strain ΔE
22.2 kcal/mol
SASA buried
84%
Lipo contact
91% BSA apolar/total
SASA unbound
636 Ų
Apolar buried
487 Ų

Interaction summary

HBD 1 HBA 2 HY 9 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap7Native recall0.58
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
171 0.9784121004771374 -1.1891 -31.3276 4 13 0 0.00 0.00 - no Open
141 1.8729061917141898 -0.839296 -16.6469 3 15 7 0.58 0.00 - no Current
103 3.91503943863124 -1.21632 -28.798 6 22 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 -16.647kcal/mol
Ligand efficiency (LE) -0.5945kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.613
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 509.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 45.32kcal/mol
Minimised FF energy 23.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 635.9Ų
Total solvent-accessible surface area of free ligand
BSA total 534.6Ų
Buried surface area upon binding
BSA apolar 487.1Ų
Hydrophobic contacts buried
BSA polar 47.5Ų
Polar contacts buried
Fraction buried 84.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6587.9Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2063.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)