FAIRMol

Z31243469

Pose ID 14073 Compound 1954 Pose 515

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 Z31243469
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
19.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.33
Burial
84%
Hydrophobic fit
57%
Reason: no major geometry red flags detected
1 protein-contact clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.447
ADMET + ECO + DL
ADMETscore (GDS)
0.520
absorption · distr. · metab.
DLscore
0.416
drug-likeness
P(SAFE)
0.25
GDS classification
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.095 kcal/mol/HA) ✓ Good fit quality (FQ -9.67) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (84% SASA buried) ✗ Moderate strain (19.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-25.196
kcal/mol
LE
-1.095
kcal/mol/HA
Fit Quality
-9.67
FQ (Leeson)
HAC
23
heavy atoms
MW
361
Da
LogP
3.69
cLogP
Final rank
4.1097
rank score
Inter norm
-1.043
normalised
Contacts
15
H-bonds 7
Strain ΔE
19.4 kcal/mol
SASA buried
84%
Lipo contact
57% BSA apolar/total
SASA unbound
514 Ų
Apolar buried
248 Ų

Interaction summary

HBA 6 HY 4 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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 overlap12Native recall0.86
Jaccard0.71RMSD-
HB strict5Strict recall0.42
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

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
471 0.35494554851377064 -1.25875 -29.6357 4 8 0 0.00 0.00 - no Open
515 4.109660491598755 -1.04273 -25.1959 7 15 12 0.86 0.33 - 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 -25.196kcal/mol
Ligand efficiency (LE) -1.0955kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.668
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 360.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.69
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 10.33kcal/mol
Minimised FF energy -9.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 514.0Ų
Total solvent-accessible surface area of free ligand
BSA total 430.4Ų
Buried surface area upon binding
BSA apolar 247.5Ų
Hydrophobic contacts buried
BSA polar 182.9Ų
Polar contacts buried
Fraction buried 83.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 57.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2029.4Ų
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 773.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)