FAIRMol

Z1515385077

Pose ID 14032 Compound 5425 Pose 474

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 Z1515385077
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 medium Native strong SASA done
Strain ΔE
12.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.86, Jaccard 0.63, H-bond role recall 0.78
Burial
86%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.031 kcal/mol/HA) ✓ Good fit quality (FQ -8.95) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (12.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-22.690
kcal/mol
LE
-1.031
kcal/mol/HA
Fit Quality
-8.95
FQ (Leeson)
HAC
22
heavy atoms
MW
293
Da
LogP
2.93
cLogP
Final rank
3.0453
rank score
Inter norm
-1.092
normalised
Contacts
17
H-bonds 12
Strain ΔE
12.2 kcal/mol
SASA buried
86%
Lipo contact
74% BSA apolar/total
SASA unbound
550 Ų
Apolar buried
348 Ų

Interaction summary

HBA 6 HY 4 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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 overlap12Native recall0.86
Jaccard0.63RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue7HB residue recall0.88

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
474 3.045296308472716 -1.09177 -22.6903 12 17 12 0.86 0.78 - 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 -22.690kcal/mol
Ligand efficiency (LE) -1.0314kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.954
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 293.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.93
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 54.46kcal/mol
Minimised FF energy 42.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 549.8Ų
Total solvent-accessible surface area of free ligand
BSA total 473.0Ų
Buried surface area upon binding
BSA apolar 348.1Ų
Hydrophobic contacts buried
BSA polar 124.9Ų
Polar contacts buried
Fraction buried 86.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2150.4Ų
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 740.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)