Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand TC272

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

9.6 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.88, Jaccard 0.88, H-bond role recall 0.45

Burial

77%

Hydrophobic fit

79%

Reason: no major geometry red flags detected

3 protein-contact clashes 3 intramolecular clashes 60% of hydrophobic surface is solvent-exposed (9/15 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

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

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-1.132 kcal/mol/HA) ✓ Good fit quality (FQ -9.28) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (9.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)

Score

-21.508

kcal/mol

-1.132

kcal/mol/HA

Fit Quality

-9.28

FQ (Leeson)

HAC

heavy atoms

254

LogP

2.46

cLogP

Final rank

3.3518

rank score

Inter norm

-1.314

normalised

Contacts

H-bonds 11

Strain ΔE

9.6 kcal/mol

SASA buried

77%

Lipo contact

79% BSA apolar/total

SASA unbound

515 Å²

Apolar buried

313 Å²

Interaction summary

HBD 1 HBA 7 HY 2 PI 1 CLASH 3

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.

Name	6FXW	Contacts	17
Pose	Open native pose	HB	0
IFP residues	ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap	15	Native recall	0.88
Jaccard	0.88	RMSD	-
HB strict	6	Strict recall	0.46
HB same residue+role	5	HB role recall	0.45
HB same residue	8	HB residue recall	0.73

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
154	3.3517935598187463	-1.31416	-21.5077	11	15	15	0.88	0.45	-	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 -21.508kcal/mol

Ligand efficiency (LE) -1.1320kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.279

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 19HA

Physicochemical properties

Molecular weight 254.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.46

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 9.63kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 76.08kcal/mol

Minimised FF energy 66.45kcal/mol

SASA & burial

✓ computed

SASA (unbound) 515.1Å²

Total solvent-accessible surface area of free ligand

BSA total 397.1Å²

Buried surface area upon binding

BSA apolar 312.8Å²

Hydrophobic contacts buried

BSA polar 84.3Å²

Polar contacts buried

Fraction buried 77.1%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 78.8%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2188.4Å²

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 2417.4Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 659.8Å²

Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)