FAIRMol

Z1546610488

Pose ID 14068 Compound 5401 Pose 510

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 Z1546610488
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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
17.8 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.86, Jaccard 0.80, H-bond role recall 0.67
Burial
84%
Hydrophobic fit
65%
Reason: 6 internal clashes
6 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.221 kcal/mol/HA) ✓ Good fit quality (FQ -9.55) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Moderate strain (17.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-20.758
kcal/mol
LE
-1.221
kcal/mol/HA
Fit Quality
-9.55
FQ (Leeson)
HAC
17
heavy atoms
MW
242
Da
LogP
-1.51
cLogP
Final rank
2.2779
rank score
Inter norm
-1.517
normalised
Contacts
13
H-bonds 11
Strain ΔE
17.8 kcal/mol
SASA buried
84%
Lipo contact
65% BSA apolar/total
SASA unbound
438 Ų
Apolar buried
238 Ų

Interaction summary

HBD 3 HBA 4 HY 2 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 7.

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
Jaccard0.80RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.67
HB same residue7HB residue recall0.88

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
510 2.2779209127305013 -1.51721 -20.7583 11 13 12 0.86 0.67 - 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 -20.758kcal/mol
Ligand efficiency (LE) -1.2211kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.548
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 242.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.51
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.75kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -74.39kcal/mol
Minimised FF energy -92.14kcal/mol

SASA & burial

✓ computed
SASA (unbound) 437.9Ų
Total solvent-accessible surface area of free ligand
BSA total 366.9Ų
Buried surface area upon binding
BSA apolar 238.2Ų
Hydrophobic contacts buried
BSA polar 128.6Ų
Polar contacts buried
Fraction buried 83.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2034.1Ų
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 745.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)