FAIRMol

Z46032342

Pose ID 14064 Compound 4865 Pose 506

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 Z46032342
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
10.5 kcal/mol
Protein clashes
4
Internal clashes
10
Native overlap
contact recall 0.93, Jaccard 0.87, H-bond role recall 0.44
Burial
76%
Hydrophobic fit
78%
Reason: 10 internal clashes
4 protein-contact clashes 10 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-1.085 kcal/mol/HA) ✓ Good fit quality (FQ -9.26) ✓ Good H-bonds (4 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (10.5 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (10)
Score
-22.796
kcal/mol
LE
-1.085
kcal/mol/HA
Fit Quality
-9.26
FQ (Leeson)
HAC
21
heavy atoms
MW
282
Da
LogP
3.06
cLogP
Final rank
0.6705
rank score
Inter norm
-1.170
normalised
Contacts
14
H-bonds 8
Strain ΔE
10.5 kcal/mol
SASA buried
76%
Lipo contact
78% BSA apolar/total
SASA unbound
513 Ų
Apolar buried
305 Ų

Interaction summary

HBD 1 HBA 3 HY 2 PI 3 CLASH 0

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
No clash · clashes detected for this pose.

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
Jaccard0.87RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
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
506 0.670504032085632 -1.17036 -22.7955 8 14 13 0.93 0.44 - no Current
523 1.6456145987113313 -0.981172 -18.3048 2 13 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 -22.796kcal/mol
Ligand efficiency (LE) -1.0855kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.259
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 282.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.06
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.46kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.47kcal/mol
Minimised FF energy 77.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 512.6Ų
Total solvent-accessible surface area of free ligand
BSA total 389.4Ų
Buried surface area upon binding
BSA apolar 305.2Ų
Hydrophobic contacts buried
BSA polar 84.3Ų
Polar contacts buried
Fraction buried 76.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2143.6Ų
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 758.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)