FAIRMol

Z1213668957

Pose ID 14198 Compound 4088 Pose 640

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 Z1213668957
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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
17.4 kcal/mol
Protein clashes
4
Internal clashes
9
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.22
Burial
80%
Hydrophobic fit
85%
Reason: 9 internal clashes
4 protein-contact clashes 9 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Daphnia EC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Algae IC₅₀
Cat. 1 — Very toxic (≤1 mg/L)
Bioaccum.
Not B (BCF≤2000)
Persistent
No
ADMET alerts (in-silico)
hERG Medium Ames Clear DILI Risk
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.941 kcal/mol/HA) ✓ Good fit quality (FQ -8.98) ✓ Good H-bonds (5 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (17.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (9)
Score
-27.283
kcal/mol
LE
-0.941
kcal/mol/HA
Fit Quality
-8.98
FQ (Leeson)
HAC
29
heavy atoms
MW
406
Da
LogP
4.77
cLogP
Final rank
0.8526
rank score
Inter norm
-0.929
normalised
Contacts
15
H-bonds 6
Strain ΔE
17.4 kcal/mol
SASA buried
80%
Lipo contact
85% BSA apolar/total
SASA unbound
611 Ų
Apolar buried
415 Ų

Interaction summary

HBD 1 HBA 4 HY 5 PI 5 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

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
Jaccard0.71RMSD-
HB strict3Strict recall0.25
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
640 0.8526495965555567 -0.928533 -27.283 6 15 12 0.86 0.22 - no Current
622 1.0110270668119221 -0.819674 -22.8534 5 13 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 -27.283kcal/mol
Ligand efficiency (LE) -0.9408kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.981
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 405.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.77
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 70.74kcal/mol
Minimised FF energy 53.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 611.4Ų
Total solvent-accessible surface area of free ligand
BSA total 490.2Ų
Buried surface area upon binding
BSA apolar 415.0Ų
Hydrophobic contacts buried
BSA polar 75.2Ų
Polar contacts buried
Fraction buried 80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2233.8Ų
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 756.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)