FAIRMol

Z16382127

Pose ID 13978 Compound 1627 Pose 420

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 Z16382127
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
29.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.76, H-bond role recall 0.78
Burial
70%
Hydrophobic fit
68%
Reason: no major geometry red flags detected
2 protein-contact clashes 47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.949 kcal/mol/HA) ✓ Good fit quality (FQ -8.86) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ High strain energy (29.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-25.634
kcal/mol
LE
-0.949
kcal/mol/HA
Fit Quality
-8.86
FQ (Leeson)
HAC
27
heavy atoms
MW
403
Da
LogP
1.21
cLogP
Final rank
3.3902
rank score
Inter norm
-0.914
normalised
Contacts
16
H-bonds 14
Strain ΔE
29.0 kcal/mol
SASA buried
70%
Lipo contact
68% BSA apolar/total
SASA unbound
646 Ų
Apolar buried
306 Ų

Interaction summary

HBA 6 HY 2 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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: 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
Jaccard0.76RMSD-
HB strict10Strict recall0.83
HB same residue+role7HB role recall0.78
HB same residue7HB residue recall0.88

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
363 0.1988742719667984 -1.18678 -33.7196 6 17 0 0.00 0.00 - no Open
399 0.23375762726242863 -0.912628 -27.529 0 12 0 0.00 0.00 - no Open
428 3.0618602390259397 -0.859465 -25.5464 4 13 0 0.00 0.00 - no Open
420 3.390237161599061 -0.914349 -25.6343 14 16 13 0.93 0.78 - 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 -25.634kcal/mol
Ligand efficiency (LE) -0.9494kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.858
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.21
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 26.35kcal/mol
Minimised FF energy -2.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 645.9Ų
Total solvent-accessible surface area of free ligand
BSA total 449.2Ų
Buried surface area upon binding
BSA apolar 305.8Ų
Hydrophobic contacts buried
BSA polar 143.3Ų
Polar contacts buried
Fraction buried 69.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2167.0Ų
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 773.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)