Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand TC236

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

48.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.76, Jaccard 0.72, H-bond role recall 0.36

Burial

62%

Hydrophobic fit

85%

Reason: strain 48.8 kcal/mol

strain ΔE 48.8 kcal/mol 2 protein-contact clashes 52% of hydrophobic surface appears solvent-exposed (12/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Not classified (>100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.732 kcal/mol/HA) ✓ Good fit quality (FQ -7.13) ✓ Good H-bonds (5 bonds) ✓ Good burial (62% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Extreme strain energy (48.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)

Score

-22.700

kcal/mol

-0.732

kcal/mol/HA

Fit Quality

-7.13

FQ (Leeson)

HAC

heavy atoms

441

LogP

1.23

cLogP

Final rank

3.4719

rank score

Inter norm

-0.766

normalised

Contacts

H-bonds 7

Strain ΔE

48.8 kcal/mol

SASA buried

62%

Lipo contact

85% BSA apolar/total

SASA unbound

745 Å²

Apolar buried

392 Å²

Interaction summary

HBA 5 HY 2 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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	13	Native recall	0.76
Jaccard	0.72	RMSD	-
HB strict	5	Strict recall	0.38
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
149	3.4719218877782265	-0.765506	-22.7003	7	14	13	0.76	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 -22.700kcal/mol

Ligand efficiency (LE) -0.7323kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.134

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 440.6Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.23

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 48.80kcal/mol

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

Docked FF energy 140.23kcal/mol

Minimised FF energy 91.43kcal/mol

SASA & burial

✓ computed

SASA (unbound) 744.8Å²

Total solvent-accessible surface area of free ligand

BSA total 461.3Å²

Buried surface area upon binding

BSA apolar 391.7Å²

Hydrophobic contacts buried

BSA polar 69.6Å²

Polar contacts buried

Fraction buried 61.9%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 84.9%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2384.7Å²

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 671.3Å²

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