FAIRMol

Z28270217

Pose ID 14216 Compound 852 Pose 658

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 Z28270217
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
20.2 kcal/mol
Protein clashes
3
Internal clashes
11
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.33
Burial
84%
Hydrophobic fit
84%
Reason: 11 internal clashes
3 protein-contact clashes 11 intramolecular clashes
EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model
ECOscore
0.282
aquatic tox · BCF · biodeg.
GDS₃ (3-block)
0.371
ADMET + ECO + DL
ADMETscore (GDS)
0.342
absorption · distr. · metab.
DLscore
0.475
drug-likeness
P(SAFE)
0.37
GDS classification
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 (-1.058 kcal/mol/HA) ✓ Good fit quality (FQ -9.62) ✓ Good H-bonds (3 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (20.2 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (11)
Score
-26.443
kcal/mol
LE
-1.058
kcal/mol/HA
Fit Quality
-9.62
FQ (Leeson)
HAC
25
heavy atoms
MW
377
Da
LogP
3.88
cLogP
Final rank
0.8104
rank score
Inter norm
-1.026
normalised
Contacts
17
H-bonds 6
Strain ΔE
20.2 kcal/mol
SASA buried
84%
Lipo contact
84% BSA apolar/total
SASA unbound
564 Ų
Apolar buried
399 Ų

Interaction summary

HBD 1 HBA 2 HY 5 PI 4 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
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: 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
Jaccard0.72RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue4HB residue recall0.50

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
658 0.8103618425372808 -1.02566 -26.4433 6 17 13 0.93 0.33 - no Current
634 1.890396364698253 -1.01866 -26.4873 2 18 0 0.00 0.00 - no Open
636 2.5382884615145365 -0.933482 -19.646 2 18 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 -26.443kcal/mol
Ligand efficiency (LE) -1.0577kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.616
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 376.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.88
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.48kcal/mol
Minimised FF energy 78.27kcal/mol

SASA & burial

✓ computed
SASA (unbound) 563.7Ų
Total solvent-accessible surface area of free ligand
BSA total 475.0Ų
Buried surface area upon binding
BSA apolar 398.8Ų
Hydrophobic contacts buried
BSA polar 76.2Ų
Polar contacts buried
Fraction buried 84.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2207.1Ų
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 734.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)