FAIRMol

KB_chagas_64

Pose ID 13668 Compound 3921 Pose 110

DB SELECTIONDocking 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_64
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
20.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.67
Burial
81%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
1 protein-contact 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 (-0.796 kcal/mol/HA) ✓ Good fit quality (FQ -7.68) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Moderate strain (20.0 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (14)
Score
-23.884
kcal/mol
LE
-0.796
kcal/mol/HA
Fit Quality
-7.68
FQ (Leeson)
HAC
30
heavy atoms
MW
420
Da
LogP
1.71
cLogP
Final rank
1.7604
rank score
Inter norm
-0.804
normalised
Contacts
18
H-bonds 8
Strain ΔE
20.0 kcal/mol
SASA buried
81%
Lipo contact
77% BSA apolar/total
SASA unbound
638 Ų
Apolar buried
401 Ų

Interaction summary

HBA 7 HY 4 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap13Native recall0.93
Jaccard0.68RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.67
HB same residue6HB residue recall0.75

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
110 1.7604377307589774 -0.804042 -23.884 8 18 13 0.93 0.67 - no Current
108 3.8784573083941285 -1.18141 -34.847 10 17 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 -23.884kcal/mol
Ligand efficiency (LE) -0.7961kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.680
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 419.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.71
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 56.59kcal/mol
Minimised FF energy 36.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 637.7Ų
Total solvent-accessible surface area of free ligand
BSA total 517.9Ų
Buried surface area upon binding
BSA apolar 401.0Ų
Hydrophobic contacts buried
BSA polar 116.8Ų
Polar contacts buried
Fraction buried 81.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2219.2Ų
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 769.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)