FAIRMol

Z20319093

Pose ID 13985 Compound 3487 Pose 427

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 Z20319093
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
46.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.67
Burial
78%
Hydrophobic fit
70%
Reason: strain 46.1 kcal/mol
strain ΔE 46.1 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.884 kcal/mol/HA) ✓ Good fit quality (FQ -8.53) ✓ Good H-bonds (5 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Extreme strain energy (46.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-26.532
kcal/mol
LE
-0.884
kcal/mol/HA
Fit Quality
-8.53
FQ (Leeson)
HAC
30
heavy atoms
MW
440
Da
LogP
3.13
cLogP
Final rank
3.1973
rank score
Inter norm
-0.823
normalised
Contacts
19
H-bonds 8
Strain ΔE
46.1 kcal/mol
SASA buried
78%
Lipo contact
70% BSA apolar/total
SASA unbound
602 Ų
Apolar buried
327 Ų

Interaction summary

HBD 1 HBA 4 HY 2 PI 2 CLASH 1

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 overlap14Native recall1.00
Jaccard0.74RMSD-
HB strict7Strict recall0.58
HB same residue+role6HB role recall0.67
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
427 3.1972942633806 -0.822504 -26.5324 8 19 14 1.00 0.67 - no Current
384 3.6502566777700607 -0.800008 -23.8689 11 16 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 -26.532kcal/mol
Ligand efficiency (LE) -0.8844kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.531
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 440.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.13
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 46.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -0.35kcal/mol
Minimised FF energy -46.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 602.3Ų
Total solvent-accessible surface area of free ligand
BSA total 467.8Ų
Buried surface area upon binding
BSA apolar 327.2Ų
Hydrophobic contacts buried
BSA polar 140.5Ų
Polar contacts buried
Fraction buried 77.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2136.5Ų
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 761.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)