Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z49615969

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

18.2 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.94, Jaccard 0.94, H-bond role recall 0.45

Burial

71%

Hydrophobic fit

79%

Reason: no major geometry red flags detected

3 protein-contact clashes 3 intramolecular clashes 65% of hydrophobic surface is solvent-exposed (11/17 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. 2 — Toxic (1–10 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 (-0.935 kcal/mol/HA) ✓ Good fit quality (FQ -7.97) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (18.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)

Score

-19.630

kcal/mol

-0.935

kcal/mol/HA

Fit Quality

-7.97

FQ (Leeson)

HAC

heavy atoms

282

LogP

3.28

cLogP

Final rank

1.9976

rank score

Inter norm

-1.229

normalised

Contacts

H-bonds 10

Strain ΔE

18.2 kcal/mol

SASA buried

71%

Lipo contact

79% BSA apolar/total

SASA unbound

568 Å²

Apolar buried

320 Å²

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 3

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.

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	16	Native recall	0.94
Jaccard	0.94	RMSD	-
HB strict	6	Strict recall	0.46
HB same residue+role	5	HB role recall	0.45
HB same residue	7	HB residue recall	0.64

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
424	1.997591503874403	-1.2287	-19.6302	10	16	16	0.94	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 -19.630kcal/mol

Ligand efficiency (LE) -0.9348kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.973

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 282.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.28

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 18.21kcal/mol

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

Docked FF energy 81.34kcal/mol

Minimised FF energy 63.13kcal/mol

SASA & burial

✓ computed

SASA (unbound) 567.5Å²

Total solvent-accessible surface area of free ligand

BSA total 403.0Å²

Buried surface area upon binding

BSA apolar 320.0Å²

Hydrophobic contacts buried

BSA polar 83.0Å²

Polar contacts buried

Fraction buried 71.0%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 79.4%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2241.8Å²

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 660.2Å²

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