Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand OHD_TC1_139

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

17.6 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.82, Jaccard 0.82, H-bond role recall 0.45

Burial

75%

Hydrophobic fit

73%

Reason: no major geometry red flags detected

1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (8/16 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 Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-1.014 kcal/mol/HA) ✓ Good fit quality (FQ -8.65) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (17.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)

Score

-21.292

kcal/mol

-1.014

kcal/mol/HA

Fit Quality

-8.65

FQ (Leeson)

HAC

heavy atoms

279

LogP

2.88

cLogP

Final rank

3.0144

rank score

Inter norm

-1.304

normalised

Contacts

H-bonds 9

Strain ΔE

17.6 kcal/mol

SASA buried

75%

Lipo contact

73% BSA apolar/total

SASA unbound

526 Å²

Apolar buried

290 Å²

Interaction summary

HBD 1 HBA 7 HY 3 PI 3 CLASH 1

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	14	Native recall	0.82
Jaccard	0.82	RMSD	-
HB strict	7	Strict recall	0.54
HB same residue+role	5	HB role recall	0.45
HB same residue	5	HB residue recall	0.45

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
36	3.0144044091666906	-1.30376	-21.2924	9	14	14	0.82	0.45	-	no	Current
64	4.216724923599552	-1.17602	-20.829	10	8	0	0.00	0.00	-	no	Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -21.292kcal/mol

Ligand efficiency (LE) -1.0139kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.648

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 279.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.88

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 17.63kcal/mol

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

Docked FF energy 26.86kcal/mol

Minimised FF energy 9.24kcal/mol

SASA & burial

✓ computed

SASA (unbound) 525.6Å²

Total solvent-accessible surface area of free ligand

BSA total 396.4Å²

Buried surface area upon binding

BSA apolar 290.2Å²

Hydrophobic contacts buried

BSA polar 106.2Å²

Polar contacts buried

Fraction buried 75.4%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 73.2%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2160.1Å²

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 676.7Å²

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