FAIRMol

Z57389504

Pose ID 13942 Compound 5432 Pose 384

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 Z57389504
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 medium Native strong SASA done
Strain ΔE
13.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.22
Burial
86%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
EcoTox / ADMET In-silico prediction only
Fish LC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Daphnia EC₅₀
Cat. 3 — Harmful (10–100 mg/L)
Algae IC₅₀
Cat. 3 — Harmful (10–100 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 (-1.237 kcal/mol/HA) ✓ Good fit quality (FQ -10.55) ✓ Good H-bonds (5 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (13.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-25.974
kcal/mol
LE
-1.237
kcal/mol/HA
Fit Quality
-10.55
FQ (Leeson)
HAC
21
heavy atoms
MW
323
Da
LogP
2.97
cLogP
Final rank
3.4029
rank score
Inter norm
-1.160
normalised
Contacts
17
H-bonds 5
Strain ΔE
13.9 kcal/mol
SASA buried
86%
Lipo contact
78% BSA apolar/total
SASA unbound
501 Ų
Apolar buried
336 Ų

Interaction summary

HBD 1 HBA 4 HY 5 PI 3 CLASH 3

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

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 overlap14Native recall1.00
Jaccard0.82RMSD-
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
384 3.4028834841667477 -1.16001 -25.9743 5 17 14 1.00 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 -25.974kcal/mol
Ligand efficiency (LE) -1.2369kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.550
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 323.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.97
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 77.89kcal/mol
Minimised FF energy 64.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 501.0Ų
Total solvent-accessible surface area of free ligand
BSA total 428.3Ų
Buried surface area upon binding
BSA apolar 336.2Ų
Hydrophobic contacts buried
BSA polar 92.0Ų
Polar contacts buried
Fraction buried 85.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2152.3Ų
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 736.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)