Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z51114828

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

14.2 kcal/mol

Protein clashes

Internal clashes

Native overlap

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

Burial

72%

Hydrophobic fit

72%

Reason: no major geometry red flags detected

1 protein-contact clashes 53% of hydrophobic surface appears solvent-exposed (9/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.419

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.560

ADMET + ECO + DL

ADMETscore (GDS)

0.664

absorption · distr. · metab.

DLscore

0.461

drug-likeness

P(SAFE)

0.12

GDS classification

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.956 kcal/mol/HA) ✓ Good fit quality (FQ -8.69) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Moderate strain (14.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)

Score

-23.888

kcal/mol

-0.956

kcal/mol/HA

Fit Quality

-8.69

FQ (Leeson)

HAC

heavy atoms

359

LogP

1.49

cLogP

Final rank

3.1737

rank score

Inter norm

-0.973

normalised

Contacts

H-bonds 10

Strain ΔE

14.2 kcal/mol

SASA buried

72%

Lipo contact

72% BSA apolar/total

SASA unbound

575 Å²

Apolar buried

297 Å²

Interaction summary

HBA 9 HY 3 PI 1 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	13	Native recall	0.76
Jaccard	0.72	RMSD	-
HB strict	4	Strict recall	0.31
HB same residue+role	4	HB role recall	0.36
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
363	3.1737421081247104	-0.973161	-23.8881	10	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 -23.888kcal/mol

Ligand efficiency (LE) -0.9555kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.687

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

Heavy atom count 25HA

Physicochemical properties

Molecular weight 359.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.49

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 14.19kcal/mol

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

Docked FF energy -34.47kcal/mol

Minimised FF energy -48.66kcal/mol

SASA & burial

✓ computed

SASA (unbound) 575.2Å²

Total solvent-accessible surface area of free ligand

BSA total 412.2Å²

Buried surface area upon binding

BSA apolar 296.9Å²

Hydrophobic contacts buried

BSA polar 115.3Å²

Polar contacts buried

Fraction buried 71.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 72.0%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2156.9Å²

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 661.7Å²

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