FAIRMol

Z19138088

Pose ID 13955 Compound 651 Pose 397

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 Z19138088
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
33.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.86, Jaccard 0.63, H-bond role recall 0.56
Burial
78%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.704 kcal/mol/HA) ✓ Good fit quality (FQ -7.05) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Very high strain energy (33.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Many internal clashes (22)
Score
-23.941
kcal/mol
LE
-0.704
kcal/mol/HA
Fit Quality
-7.05
FQ (Leeson)
HAC
34
heavy atoms
MW
474
Da
LogP
4.20
cLogP
Strain ΔE
33.8 kcal/mol
SASA buried
78%
Lipo contact
66% BSA apolar/total
SASA unbound
697 Ų
Apolar buried
357 Ų

Interaction summary

HB 10 HY 11 PI 3 CLASH 4

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank2.753Score-23.941
Inter norm-0.800Intra norm0.096
Top1000noExcludedno
Contacts17H-bonds10
Artifact reasongeometry warning; 22 clashes; 7 protein contact clashes; high strain Δ 33.8
Residues
ARG137 ARG141 ASN103 HIS102 ILE101 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY74 HIS11 MET75 PRO12 SER71 TYR46

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
Jaccard0.63RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
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
435 1.9301717756467363 -0.72761 -23.752 6 16 0 0.00 0.00 - no Open
334 2.0263869649204853 -0.930222 -27.1777 3 21 0 0.00 0.00 - no Open
395 2.0501377984473983 -0.787007 -19.7508 5 14 0 0.00 0.00 - no Open
397 2.752858282721569 -0.800489 -23.9414 10 17 12 0.86 0.56 - no Current
396 2.7601535713818413 -0.591573 -16.9942 5 14 0 0.00 0.00 - no Open
381 2.9359635508409108 -0.793642 -19.3973 6 14 0 0.00 0.00 - no Open
450 3.1523302745872246 -0.760382 -22.134 3 18 0 0.00 0.00 - no Open
379 3.2188609293194674 -0.712407 -23.9203 8 17 0 0.00 0.00 - no Open
418 3.4321465037133247 -0.816749 -26.4904 4 18 0 0.00 0.00 - no Open
407 3.5524489581677203 -0.633858 -18.4382 7 15 0 0.00 0.00 - no Open
370 3.7807067079968997 -0.979467 -27.5375 10 15 0 0.00 0.00 - no Open
493 3.8486675627744926 -0.726729 -19.7364 7 15 0 0.00 0.00 - no Open
366 4.10912935177256 -0.834923 -27.5266 11 20 0 0.00 0.00 - no Open
336 4.160825631036783 -0.993151 -30.1156 5 15 0 0.00 0.00 - no Open
464 5.0362869852581325 -0.819442 -25.2435 6 21 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 -23.941kcal/mol
Ligand efficiency (LE) -0.7042kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.046
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 474.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.20
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 33.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 84.39kcal/mol
Minimised FF energy 50.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 696.8Ų
Total solvent-accessible surface area of free ligand
BSA total 539.7Ų
Buried surface area upon binding
BSA apolar 356.8Ų
Hydrophobic contacts buried
BSA polar 183.0Ų
Polar contacts buried
Fraction buried 77.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2205.2Ų
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 779.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)