FAIRMol

Z56776202

Pose ID 14165 Compound 1822 Pose 607

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 Z56776202
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
19.2 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.44
Burial
71%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
1 protein-contact clashes 47% of hydrophobic surface appears solvent-exposed (8/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Daphnia EC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Algae IC₅₀
Cat. 2 — Toxic (1–10 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.089 kcal/mol/HA) ✓ Good fit quality (FQ -9.61) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (19.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-25.049
kcal/mol
LE
-1.089
kcal/mol/HA
Fit Quality
-9.61
FQ (Leeson)
HAC
23
heavy atoms
MW
322
Da
LogP
4.22
cLogP
Final rank
2.6014
rank score
Inter norm
-1.053
normalised
Contacts
16
H-bonds 9
Strain ΔE
19.2 kcal/mol
SASA buried
71%
Lipo contact
74% BSA apolar/total
SASA unbound
544 Ų
Apolar buried
285 Ų

Interaction summary

HBD 1 HBA 5 HY 3 PI 3 CLASH 1

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
Jaccard0.67RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
590 1.5468662589329678 -1.18743 -23.9178 2 13 0 0.00 0.00 - no Open
602 1.5659859799379006 -0.928393 -20.5683 3 8 0 0.00 0.00 - no Open
607 2.6014130971978724 -1.05264 -25.049 9 16 12 0.86 0.44 - 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 -25.049kcal/mol
Ligand efficiency (LE) -1.0891kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.612
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 322.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.22
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 39.92kcal/mol
Minimised FF energy 20.71kcal/mol

SASA & burial

✓ computed
SASA (unbound) 543.7Ų
Total solvent-accessible surface area of free ligand
BSA total 387.8Ų
Buried surface area upon binding
BSA apolar 285.3Ų
Hydrophobic contacts buried
BSA polar 102.5Ų
Polar contacts buried
Fraction buried 71.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2119.8Ų
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 797.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)