FAIRMol

Z16547003

Pose ID 14142 Compound 1117 Pose 584

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 Z16547003
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
19.1 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.44
Burial
61%
Hydrophobic fit
74%
Reason: 12 internal clashes
12 intramolecular clashes 56% of hydrophobic surface appears solvent-exposed (15/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.678 kcal/mol/HA) ✓ Good fit quality (FQ -6.72) ✓ Good H-bonds (4 bonds) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (19.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-22.360
kcal/mol
LE
-0.678
kcal/mol/HA
Fit Quality
-6.72
FQ (Leeson)
HAC
33
heavy atoms
MW
451
Da
LogP
6.28
cLogP
Final rank
4.1584
rank score
Inter norm
-0.744
normalised
Contacts
17
H-bonds 5
Strain ΔE
19.1 kcal/mol
SASA buried
61%
Lipo contact
74% BSA apolar/total
SASA unbound
767 Ų
Apolar buried
347 Ų

Interaction summary

HBD 1 HBA 3 HY 3 PI 2 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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
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: permissive.
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 strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue3HB residue recall0.38

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
570 1.3682683535535176 -0.830763 -26.8544 3 19 0 0.00 0.00 - no Open
555 1.4106457531955818 -1.03039 -29.6247 3 21 0 0.00 0.00 - no Open
549 1.6095164626637255 -0.96666 -33.1536 1 17 0 0.00 0.00 - no Open
581 1.644365921080781 -0.781573 -26.2491 3 18 0 0.00 0.00 - no Open
584 2.331354488863202 -0.650369 -19.4476 1 12 0 0.00 0.00 - no Open
598 2.6915810833932077 -0.713479 -24.0929 4 13 0 0.00 0.00 - no Open
564 3.927745048043725 -0.9056 -30.0686 13 18 0 0.00 0.00 - no Open
584 4.158356944213277 -0.743873 -22.3603 5 17 13 0.93 0.44 - 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 -22.360kcal/mol
Ligand efficiency (LE) -0.6776kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.723
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 450.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.28
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.69kcal/mol
Minimised FF energy 93.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 767.1Ų
Total solvent-accessible surface area of free ligand
BSA total 465.1Ų
Buried surface area upon binding
BSA apolar 346.7Ų
Hydrophobic contacts buried
BSA polar 118.5Ų
Polar contacts buried
Fraction buried 60.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2351.3Ų
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 777.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)