FAIRMol

Z275145784

Pose ID 14121 Compound 2111 Pose 563

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 Z275145784
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 medium Native strong SASA done
Strain ΔE
37.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.78
Burial
82%
Hydrophobic fit
46%
Reason: no major geometry red flags detected
1 protein-contact 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.180 kcal/mol/HA) ✓ Good fit quality (FQ -10.87) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (82% SASA buried) ✗ Very high strain energy (37.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-30.683
kcal/mol
LE
-1.180
kcal/mol/HA
Fit Quality
-10.87
FQ (Leeson)
HAC
26
heavy atoms
MW
349
Da
LogP
0.72
cLogP
Final rank
4.7874
rank score
Inter norm
-1.013
normalised
Contacts
17
H-bonds 16
Strain ΔE
37.6 kcal/mol
SASA buried
82%
Lipo contact
46% BSA apolar/total
SASA unbound
517 Ų
Apolar buried
193 Ų

Interaction summary

HBD 1 HBA 11 HY 2 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue6HB residue recall0.75

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
544 0.23158115016668995 -1.23143 -32.6948 10 20 0 0.00 0.00 - no Open
533 1.9279944703250649 -1.07377 -35.4971 7 12 0 0.00 0.00 - no Open
557 2.135489178188233 -0.737278 -25.5446 11 10 0 0.00 0.00 - no Open
543 3.378183793606937 -1.06111 -27.5432 10 17 0 0.00 0.00 - no Open
563 4.787378041497767 -1.01267 -30.6833 16 17 13 0.93 0.78 - 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 -30.683kcal/mol
Ligand efficiency (LE) -1.1801kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.873
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 349.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.72
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 174.32kcal/mol
Minimised FF energy 136.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 516.8Ų
Total solvent-accessible surface area of free ligand
BSA total 422.7Ų
Buried surface area upon binding
BSA apolar 193.2Ų
Hydrophobic contacts buried
BSA polar 229.5Ų
Polar contacts buried
Fraction buried 81.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 45.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1990.2Ų
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 760.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)