FAIRMol

Z45614013

Pose ID 14030 Compound 3245 Pose 472

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 Z45614013
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
13.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.67
Burial
82%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.234 kcal/mol/HA) ✓ Good fit quality (FQ -10.33) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Moderate strain (13.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-24.683
kcal/mol
LE
-1.234
kcal/mol/HA
Fit Quality
-10.33
FQ (Leeson)
HAC
20
heavy atoms
MW
312
Da
LogP
1.13
cLogP
Final rank
2.7981
rank score
Inter norm
-1.286
normalised
Contacts
15
H-bonds 11
Strain ΔE
13.4 kcal/mol
SASA buried
82%
Lipo contact
67% BSA apolar/total
SASA unbound
505 Ų
Apolar buried
277 Ų

Interaction summary

HBD 2 HBA 4 HY 3 PI 3 CLASH 2

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
Jaccard0.81RMSD-
HB strict6Strict recall0.50
HB same residue+role6HB role recall0.67
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
463 1.849767598748503 -1.26027 -22.944 9 14 0 0.00 0.00 - no Open
472 2.798095488823452 -1.286 -24.6828 11 15 13 0.93 0.67 - no Current
445 2.8871749129701585 -1.33197 -25.8246 5 14 0 0.00 0.00 - no Open
501 3.1689469733012934 -1.12908 -21.6016 7 15 0 0.00 0.00 - no Open
443 3.6986528364012434 -1.81516 -34.0355 8 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 -24.683kcal/mol
Ligand efficiency (LE) -1.2341kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.328
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 312.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.13
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -115.27kcal/mol
Minimised FF energy -128.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 505.2Ų
Total solvent-accessible surface area of free ligand
BSA total 416.0Ų
Buried surface area upon binding
BSA apolar 277.4Ų
Hydrophobic contacts buried
BSA polar 138.5Ų
Polar contacts buried
Fraction buried 82.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2067.3Ų
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 746.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)