FAIRMol

KB_chagas_210

Pose ID 6924 Compound 3785 Pose 150

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
T11
L. infantum SIR2 L. infantum
Ligand KB_chagas_210

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 medium Native strong SASA done
Strain ΔE
22.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.72, Jaccard 0.65, H-bond role recall 0.60
Burial
80%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.803 kcal/mol/HA) ✓ Good fit quality (FQ -7.49) ✓ Good H-bonds (4 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ High strain energy (22.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-21.684
kcal/mol
LE
-0.803
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
27
heavy atoms
MW
394
Da
LogP
1.59
cLogP
Final rank
3.4391
rank score
Inter norm
-0.930
normalised
Contacts
15
H-bonds 4
Strain ΔE
22.8 kcal/mol
SASA buried
80%
Lipo contact
86% BSA apolar/total
SASA unbound
698 Ų
Apolar buried
481 Ų

Interaction summary

HBD 2 HBA 2 HY 7 PI 5 CLASH 3

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

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.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap13Native recall0.72
Jaccard0.65RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue2HB residue recall0.50

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
175 2.9415779536641278 -0.784791 -17.7476 3 15 0 0.00 0.00 - no Open
150 3.439131811923363 -0.930461 -21.6843 4 15 13 0.72 0.60 - 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 -21.684kcal/mol
Ligand efficiency (LE) -0.8031kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.493
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 393.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.59
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -39.01kcal/mol
Minimised FF energy -61.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 698.0Ų
Total solvent-accessible surface area of free ligand
BSA total 557.5Ų
Buried surface area upon binding
BSA apolar 481.5Ų
Hydrophobic contacts buried
BSA polar 76.1Ų
Polar contacts buried
Fraction buried 79.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2048.4Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 941.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)