FAIRMol

Z31210867

Pose ID 14219 Compound 5001 Pose 661

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 Z31210867
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
26.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.44
Burial
85%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
1 protein-contact clashes
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 Risk
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.052 kcal/mol/HA) ✓ Good fit quality (FQ -9.82) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ High strain energy (26.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-28.417
kcal/mol
LE
-1.052
kcal/mol/HA
Fit Quality
-9.82
FQ (Leeson)
HAC
27
heavy atoms
MW
416
Da
LogP
4.54
cLogP
Final rank
3.1087
rank score
Inter norm
-1.028
normalised
Contacts
15
H-bonds 10
Strain ΔE
26.3 kcal/mol
SASA buried
85%
Lipo contact
71% BSA apolar/total
SASA unbound
598 Ų
Apolar buried
361 Ų

Interaction summary

HBA 8 HY 4 PI 5 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: 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 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
652 0.7860130652344941 -1.15646 -27.138 8 20 0 0.00 0.00 - no Open
661 3.1086778413009872 -1.02808 -28.4171 10 15 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 -28.417kcal/mol
Ligand efficiency (LE) -1.0525kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.819
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 415.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.54
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.26kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -46.21kcal/mol
Minimised FF energy -72.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 598.1Ų
Total solvent-accessible surface area of free ligand
BSA total 505.9Ų
Buried surface area upon binding
BSA apolar 360.7Ų
Hydrophobic contacts buried
BSA polar 145.2Ų
Polar contacts buried
Fraction buried 84.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2171.8Ų
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 759.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)