FAIRMol

Z56888659

Pose ID 14172 Compound 5423 Pose 614

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 Z56888659
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
13.3 kcal/mol
Protein clashes
0
Internal clashes
18
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.56
Burial
76%
Hydrophobic fit
84%
Reason: 18 internal clashes
18 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.067 kcal/mol/HA) ✓ Good fit quality (FQ -10.07) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Moderate strain (13.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-29.883
kcal/mol
LE
-1.067
kcal/mol/HA
Fit Quality
-10.07
FQ (Leeson)
HAC
28
heavy atoms
MW
371
Da
LogP
3.74
cLogP
Final rank
2.9629
rank score
Inter norm
-1.049
normalised
Contacts
15
H-bonds 8
Strain ΔE
13.3 kcal/mol
SASA buried
76%
Lipo contact
84% BSA apolar/total
SASA unbound
639 Ų
Apolar buried
411 Ų

Interaction summary

HBD 1 HBA 5 HY 3 PI 3 CLASH 0

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
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 overlap12Native recall0.86
Jaccard0.71RMSD-
HB strict5Strict recall0.42
HB same residue+role5HB role recall0.56
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
614 2.962865302129824 -1.04878 -29.8832 8 15 12 0.86 0.56 - 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 -29.883kcal/mol
Ligand efficiency (LE) -1.0673kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.075
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 371.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.74
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.32kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 53.33kcal/mol
Minimised FF energy 40.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 639.1Ų
Total solvent-accessible surface area of free ligand
BSA total 486.3Ų
Buried surface area upon binding
BSA apolar 410.9Ų
Hydrophobic contacts buried
BSA polar 75.4Ų
Polar contacts buried
Fraction buried 76.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2254.3Ų
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 767.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)