FAIRMol

Z15821830

Pose ID 14080 Compound 2629 Pose 522

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 Z15821830
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
32.3 kcal/mol
Protein clashes
0
Internal clashes
11
Native overlap
contact recall 0.79, Jaccard 0.69, H-bond role recall 0.22
Burial
68%
Hydrophobic fit
70%
Reason: 11 internal clashes
11 intramolecular clashes 65% of hydrophobic surface is solvent-exposed (13/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
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 Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.828 kcal/mol/HA) ✓ Good fit quality (FQ -7.99) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Very high strain energy (32.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-24.847
kcal/mol
LE
-0.828
kcal/mol/HA
Fit Quality
-7.99
FQ (Leeson)
HAC
30
heavy atoms
MW
455
Da
LogP
2.17
cLogP
Final rank
3.3372
rank score
Inter norm
-0.812
normalised
Contacts
13
H-bonds 7
Strain ΔE
32.3 kcal/mol
SASA buried
68%
Lipo contact
70% BSA apolar/total
SASA unbound
685 Ų
Apolar buried
322 Ų

Interaction summary

HBD 1 HBA 5 HY 4 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap11Native recall0.79
Jaccard0.69RMSD-
HB strict2Strict recall0.17
HB same residue+role2HB role recall0.22
HB same residue2HB residue recall0.25

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
493 2.716968997486293 -0.875317 -22.6708 1 21 0 0.00 0.00 - no Open
522 3.337239377939873 -0.811856 -24.8471 7 13 11 0.79 0.22 - no Current
502 4.149014367180202 -0.857518 -23.8406 10 15 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 -24.847kcal/mol
Ligand efficiency (LE) -0.8282kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.989
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 454.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.17
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 41.53kcal/mol
Minimised FF energy 9.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 685.1Ų
Total solvent-accessible surface area of free ligand
BSA total 463.4Ų
Buried surface area upon binding
BSA apolar 322.3Ų
Hydrophobic contacts buried
BSA polar 141.1Ų
Polar contacts buried
Fraction buried 67.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2247.5Ų
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 767.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)