FAIRMol

Z49539235

Pose ID 14181 Compound 2672 Pose 623

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 Z49539235
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
13.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.71, Jaccard 0.62, H-bond role recall 0.22
Burial
72%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.035 kcal/mol/HA) ✓ Good fit quality (FQ -8.49) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (13.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-19.672
kcal/mol
LE
-1.035
kcal/mol/HA
Fit Quality
-8.49
FQ (Leeson)
HAC
19
heavy atoms
MW
321
Da
LogP
3.01
cLogP
Final rank
3.5491
rank score
Inter norm
-1.263
normalised
Contacts
12
H-bonds 10
Strain ΔE
13.2 kcal/mol
SASA buried
72%
Lipo contact
86% BSA apolar/total
SASA unbound
529 Ų
Apolar buried
327 Ų

Interaction summary

HBD 1 HBA 6 HY 2 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap10Native recall0.71
Jaccard0.62RMSD-
HB strict4Strict recall0.33
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
598 -0.28913293508711024 -1.6235 -31.4971 6 15 0 0.00 0.00 - no Open
614 1.3344248732509663 -1.50242 -25.9569 11 14 0 0.00 0.00 - no Open
611 2.2747942613675125 -1.27288 -25.5924 6 15 0 0.00 0.00 - no Open
623 3.5490543784675803 -1.26315 -19.672 10 12 10 0.71 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 -19.672kcal/mol
Ligand efficiency (LE) -1.0354kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.487
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 321.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.01
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.53kcal/mol
Minimised FF energy 52.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 528.5Ų
Total solvent-accessible surface area of free ligand
BSA total 380.1Ų
Buried surface area upon binding
BSA apolar 326.7Ų
Hydrophobic contacts buried
BSA polar 53.4Ų
Polar contacts buried
Fraction buried 71.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2202.4Ų
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 747.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)