FAIRMol

Z1741982024

Pose ID 14204 Compound 5406 Pose 646

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 Z1741982024
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
14.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.58, H-bond role recall 0.56
Burial
91%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
1 protein-contact clashes 56% of hydrophobic surface appears solvent-exposed (5/9 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Not classified (>100 mg/L)
Daphnia EC₅₀
Not classified (>100 mg/L)
Algae IC₅₀
Not classified (>100 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Low Ames Clear DILI Low
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.376 kcal/mol/HA) ✓ Good fit quality (FQ -11.03) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ Moderate strain (14.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.763
kcal/mol
LE
-1.376
kcal/mol/HA
Fit Quality
-11.03
FQ (Leeson)
HAC
18
heavy atoms
MW
263
Da
LogP
-1.29
cLogP
Final rank
2.3493
rank score
Inter norm
-1.370
normalised
Contacts
16
H-bonds 12
Strain ΔE
14.1 kcal/mol
SASA buried
91%
Lipo contact
66% BSA apolar/total
SASA unbound
417 Ų
Apolar buried
249 Ų

Interaction summary

HBD 2 HBA 4 HY 1 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap11Native recall0.79
Jaccard0.58RMSD-
HB strict7Strict recall0.58
HB same residue+role5HB role recall0.56
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
646 2.3493362709310333 -1.36983 -24.7626 12 16 11 0.79 0.56 - 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 -24.763kcal/mol
Ligand efficiency (LE) -1.3757kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.025
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 263.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.29
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 10.88kcal/mol
Minimised FF energy -3.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 417.1Ų
Total solvent-accessible surface area of free ligand
BSA total 378.2Ų
Buried surface area upon binding
BSA apolar 249.4Ų
Hydrophobic contacts buried
BSA polar 128.8Ų
Polar contacts buried
Fraction buried 90.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 66.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2034.2Ų
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 735.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)