FAIRMol

Z29467806

Pose ID 14152 Compound 85 Pose 594

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 Z29467806
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
19.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.44
Burial
75%
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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.726 kcal/mol/HA) ✓ Good fit quality (FQ -7.00) ✓ Good H-bonds (4 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (19.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-21.766
kcal/mol
LE
-0.726
kcal/mol/HA
Fit Quality
-7.00
FQ (Leeson)
HAC
30
heavy atoms
MW
445
Da
LogP
2.79
cLogP
Final rank
2.7741
rank score
Inter norm
-0.822
normalised
Contacts
16
H-bonds 10
Strain ΔE
19.8 kcal/mol
SASA buried
75%
Lipo contact
73% BSA apolar/total
SASA unbound
695 Ų
Apolar buried
380 Ų

Interaction summary

HBA 4 HY 4 PI 2 CLASH 2

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
Jaccard0.67RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
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
567 0.8078706670792868 -1.06776 -31.6306 4 15 0 0.00 0.00 - no Open
588 0.8868784860280825 -0.850274 -19.2544 4 17 0 0.00 0.00 - no Open
594 2.7740939049497886 -0.822171 -21.7658 10 16 12 0.86 0.44 - no Current
579 3.6903802515147346 -0.667785 -23.4674 7 10 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 -21.766kcal/mol
Ligand efficiency (LE) -0.7255kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.999
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 444.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.79
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 26.16kcal/mol
Minimised FF energy 6.39kcal/mol

SASA & burial

✓ computed
SASA (unbound) 694.6Ų
Total solvent-accessible surface area of free ligand
BSA total 518.6Ų
Buried surface area upon binding
BSA apolar 379.6Ų
Hydrophobic contacts buried
BSA polar 138.9Ų
Polar contacts buried
Fraction buried 74.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2253.8Ų
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 746.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)