Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z17792562

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

17.2 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.71, Jaccard 0.63, H-bond role recall 0.36

Burial

73%

Hydrophobic fit

82%

Reason: no major geometry red flags detected

1 protein-contact clashes 56% of hydrophobic surface appears solvent-exposed (9/16 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

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 Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.988 kcal/mol/HA) ✓ Good fit quality (FQ -8.72) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Moderate strain (17.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)

Score

-22.722

kcal/mol

-0.988

kcal/mol/HA

Fit Quality

-8.72

FQ (Leeson)

HAC

heavy atoms

334

LogP

2.69

cLogP

Final rank

3.5722

rank score

Inter norm

-1.049

normalised

Contacts

H-bonds 10

Strain ΔE

17.2 kcal/mol

SASA buried

73%

Lipo contact

82% BSA apolar/total

SASA unbound

597 Å²

Apolar buried

356 Å²

Interaction summary

HBA 9 HY 1 PI 4 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.

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	12	Native recall	0.71
Jaccard	0.63	RMSD	-
HB strict	6	Strict recall	0.46
HB same residue+role	4	HB role recall	0.36
HB same residue	4	HB residue recall	0.36

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
501	3.5721917841322472	-1.04853	-22.7221	10	14	12	0.71	0.36	-	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 -22.722kcal/mol

Ligand efficiency (LE) -0.9879kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.719

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

Heavy atom count 23HA

Physicochemical properties

Molecular weight 333.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.69

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 17.24kcal/mol

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

Docked FF energy 34.06kcal/mol

Minimised FF energy 16.82kcal/mol

SASA & burial

✓ computed

SASA (unbound) 597.5Å²

Total solvent-accessible surface area of free ligand

BSA total 437.1Å²

Buried surface area upon binding

BSA apolar 356.5Å²

Hydrophobic contacts buried

BSA polar 80.7Å²

Polar contacts buried

Fraction buried 73.2%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 81.5%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2275.5Å²

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 653.5Å²

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