FAIRMol

Z56174686

Pose ID 14105 Compound 3834 Pose 547

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 Z56174686
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
29.6 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.93, H-bond role recall 0.22
Burial
70%
Hydrophobic fit
90%
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 (-0.887 kcal/mol/HA) ✓ Good fit quality (FQ -8.28) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ High strain energy (29.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-23.951
kcal/mol
LE
-0.887
kcal/mol/HA
Fit Quality
-8.28
FQ (Leeson)
HAC
27
heavy atoms
MW
359
Da
LogP
4.98
cLogP
Final rank
5.2761
rank score
Inter norm
-0.951
normalised
Contacts
13
H-bonds 7
Strain ΔE
29.6 kcal/mol
SASA buried
70%
Lipo contact
90% BSA apolar/total
SASA unbound
603 Ų
Apolar buried
380 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 5 CLASH 4

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

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
Jaccard0.93RMSD-
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
523 1.9770750919864561 -1.22901 -30.7727 4 18 0 0.00 0.00 - no Open
540 3.2335647982356064 -0.702093 -17.4846 6 10 0 0.00 0.00 - no Open
547 5.122227176865708 -0.904504 -22.5224 7 12 0 0.00 0.00 - no Open
547 5.276058909362068 -0.951382 -23.9512 7 13 13 0.93 0.22 - 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 -23.951kcal/mol
Ligand efficiency (LE) -0.8871kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.276
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 359.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.98
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.44kcal/mol
Minimised FF energy 21.82kcal/mol

SASA & burial

✓ computed
SASA (unbound) 603.0Ų
Total solvent-accessible surface area of free ligand
BSA total 421.3Ų
Buried surface area upon binding
BSA apolar 380.3Ų
Hydrophobic contacts buried
BSA polar 41.0Ų
Polar contacts buried
Fraction buried 69.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2266.6Ų
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 775.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)