FAIRMol

Z45359950

Pose ID 14157 Compound 3684 Pose 599

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 Z45359950
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
16.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.56
Burial
81%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact 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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.847 kcal/mol/HA) ✓ Good fit quality (FQ -7.90) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (16.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.861
kcal/mol
LE
-0.847
kcal/mol/HA
Fit Quality
-7.90
FQ (Leeson)
HAC
27
heavy atoms
MW
429
Da
LogP
2.62
cLogP
Final rank
3.4606
rank score
Inter norm
-0.909
normalised
Contacts
17
H-bonds 9
Strain ΔE
16.5 kcal/mol
SASA buried
81%
Lipo contact
73% BSA apolar/total
SASA unbound
643 Ų
Apolar buried
381 Ų

Interaction summary

HBA 6 HY 4 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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 overlap13Native recall0.93
Jaccard0.72RMSD-
HB strict7Strict recall0.58
HB same residue+role5HB role recall0.56
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
591 2.204321068729357 -0.946928 -23.9202 2 15 0 0.00 0.00 - no Open
599 3.4606367467538406 -0.909088 -22.8614 9 17 13 0.93 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 -22.861kcal/mol
Ligand efficiency (LE) -0.8467kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.900
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 428.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.62
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -87.94kcal/mol
Minimised FF energy -104.44kcal/mol

SASA & burial

✓ computed
SASA (unbound) 642.9Ų
Total solvent-accessible surface area of free ligand
BSA total 521.5Ų
Buried surface area upon binding
BSA apolar 380.8Ų
Hydrophobic contacts buried
BSA polar 140.7Ų
Polar contacts buried
Fraction buried 81.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2230.2Ų
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 746.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)