Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand KB_Leish_171

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Weak or marginal quality

Binding strong Geometry high Native strong SASA done

Strain ΔE

20.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.88, Jaccard 0.79, H-bond role recall 0.55

Burial

76%

Hydrophobic fit

69%

Reason: no major geometry red flags detected

2 protein-contact clashes 41% of hydrophobic surface appears solvent-exposed (7/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET GDS: SAFE UL GreenDrugScore ML model

ECOscore

0.282

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.404

ADMET + ECO + DL

ADMETscore (GDS)

0.419

absorption · distr. · metab.

DLscore

0.451

drug-likeness

P(SAFE)

0.46

GDS classification

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.730 kcal/mol/HA) ✓ Good fit quality (FQ -6.64) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (20.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Internal clashes (7)

Score

-18.248

kcal/mol

-0.730

kcal/mol/HA

Fit Quality

-6.64

FQ (Leeson)

HAC

heavy atoms

373

LogP

3.25

cLogP

Final rank

1.2878

rank score

Inter norm

-0.995

normalised

Contacts

H-bonds 13

Strain ΔE

20.8 kcal/mol

SASA buried

76%

Lipo contact

69% BSA apolar/total

SASA unbound

632 Å²

Apolar buried

332 Å²

Interaction summary

HBA 7 HY 3 PI 2 CLASH 2

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	15	Native recall	0.88
Jaccard	0.79	RMSD	-
HB strict	6	Strict recall	0.46
HB same residue+role	6	HB role recall	0.55
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
86	1.2878069899260791	-0.995061	-18.2478	13	17	15	0.88	0.55	-	no	Current
126	4.056714860831319	-0.959529	-11.9252	5	14	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 -18.248kcal/mol

Ligand efficiency (LE) -0.7299kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.636

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

Heavy atom count 25HA

Physicochemical properties

Molecular weight 373.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.25

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 20.83kcal/mol

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

Docked FF energy 33.70kcal/mol

Minimised FF energy 12.87kcal/mol

SASA & burial

✓ computed

SASA (unbound) 632.1Å²

Total solvent-accessible surface area of free ligand

BSA total 478.3Å²

Buried surface area upon binding

BSA apolar 331.6Å²

Hydrophobic contacts buried

BSA polar 146.7Å²

Polar contacts buried

Fraction buried 75.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 69.3%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2185.0Å²

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 686.7Å²

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