FAIRMol

Z16872527

Pose ID 14231 Compound 679 Pose 673

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 Z16872527
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
15.1 kcal/mol
Protein clashes
4
Internal clashes
10
Native overlap
contact recall 0.79, Jaccard 0.69, H-bond role recall 0.22
Burial
69%
Hydrophobic fit
80%
Reason: 10 internal clashes
4 protein-contact clashes 10 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.871 kcal/mol/HA) ✓ Good fit quality (FQ -8.22) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (15.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (10)
Score
-24.395
kcal/mol
LE
-0.871
kcal/mol/HA
Fit Quality
-8.22
FQ (Leeson)
HAC
28
heavy atoms
MW
408
Da
LogP
4.36
cLogP
Strain ΔE
15.1 kcal/mol
SASA buried
69%
Lipo contact
80% BSA apolar/total
SASA unbound
651 Ų
Apolar buried
362 Ų

Interaction summary

HB 9 HY 4 PI 4 CLASH 0

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
No clash · clashes detected for this pose.
Final rank0.979Score-24.395
Inter norm-0.902Intra norm0.030
Top1000noExcludedno
Contacts13H-bonds9
Artifact reasongeometry warning; 10 clashes; 4 protein contact clashes
Residues
ARG137 ARG140 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY74 HIS11 SER43 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 overlap11Native recall0.79
Jaccard0.69RMSD-
HB strict3Strict recall0.25
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
667 0.27702236119236995 -1.15811 -30.4088 4 15 0 0.00 0.00 - no Open
666 0.280956076093951 -1.17112 -32.4681 4 20 0 0.00 0.00 - no Open
645 0.5207002744452185 -1.01357 -27.9962 0 20 0 0.00 0.00 - no Open
673 0.9794964974477434 -0.901717 -24.3945 9 13 11 0.79 0.22 - no Current
647 1.0035111429499486 -0.901451 -25.5543 1 17 0 0.00 0.00 - no Open
658 2.472374012581643 -0.966118 -25.9507 4 12 0 0.00 0.00 - no Open
660 2.982534120422624 -1.09735 -27.3518 4 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 -24.395kcal/mol
Ligand efficiency (LE) -0.8712kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.225
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 407.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.36
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.08kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 52.15kcal/mol
Minimised FF energy 37.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 651.4Ų
Total solvent-accessible surface area of free ligand
BSA total 452.1Ų
Buried surface area upon binding
BSA apolar 361.8Ų
Hydrophobic contacts buried
BSA polar 90.3Ų
Polar contacts buried
Fraction buried 69.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2222.9Ų
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 770.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)