FAIRMol

Z19459210

Pose ID 13956 Compound 944 Pose 398

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 Z19459210
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
36.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.56
Burial
73%
Hydrophobic fit
62%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.611 kcal/mol/HA) ✓ Good fit quality (FQ -6.01) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (62%) ✗ Very high strain energy (36.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-19.552
kcal/mol
LE
-0.611
kcal/mol/HA
Fit Quality
-6.01
FQ (Leeson)
HAC
32
heavy atoms
MW
458
Da
LogP
3.57
cLogP
Final rank
3.1932
rank score
Inter norm
-0.881
normalised
Contacts
18
H-bonds 15
Strain ΔE
36.8 kcal/mol
SASA buried
73%
Lipo contact
62% BSA apolar/total
SASA unbound
707 Ų
Apolar buried
321 Ų

Interaction summary

HBD 1 HBA 6 HY 3 PI 4 CLASH 4

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
Jaccard0.68RMSD-
HB strict6Strict recall0.50
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
353 0.2677846330097941 -1.07537 -27.8222 8 17 0 0.00 0.00 - no Open
385 1.072504017808142 -0.997956 -27.1257 7 18 0 0.00 0.00 - no Open
335 1.9579738510770275 -1.01092 -28.7026 6 22 0 0.00 0.00 - no Open
382 2.0108526982107993 -0.822339 -20.3127 6 13 0 0.00 0.00 - no Open
380 2.3895493898087743 -0.733724 -19.5103 13 14 0 0.00 0.00 - no Open
451 2.500575774493837 -0.801352 -19.5984 4 18 0 0.00 0.00 - no Open
365 2.585210403258686 -0.744596 -11.1465 9 20 0 0.00 0.00 - no Open
397 3.1112027661132537 -0.667648 -14.8384 8 10 0 0.00 0.00 - no Open
398 3.193158610637237 -0.881209 -19.5521 15 18 13 0.93 0.56 - no Current
436 3.954326897652338 -0.726205 -12.1702 7 19 0 0.00 0.00 - no Open
337 4.153204340630617 -0.904158 -19.2488 9 13 0 0.00 0.00 - no Open
346 5.166667667365341 -0.742034 -19.6346 11 13 0 0.00 0.00 - no Open
361 5.606440624303128 -1.02946 -25.164 13 16 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 -19.552kcal/mol
Ligand efficiency (LE) -0.6110kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.009
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 458.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.57
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 105.69kcal/mol
Minimised FF energy 68.91kcal/mol

SASA & burial

✓ computed
SASA (unbound) 706.5Ų
Total solvent-accessible surface area of free ligand
BSA total 517.7Ų
Buried surface area upon binding
BSA apolar 321.1Ų
Hydrophobic contacts buried
BSA polar 196.5Ų
Polar contacts buried
Fraction buried 73.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 62.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2196.7Ų
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 757.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)