Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T20

T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)

Ligand OSA_Lib_370

PDB9IFH↗

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 medium Native strong SASA done

Strain ΔE

31.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.88, Jaccard 0.54, H-bond role recall 0.00

Burial

56%

Hydrophobic fit

92%

Reason: no major geometry red flags detected

2 protein-contact clashes 51% of hydrophobic surface appears solvent-exposed (19/37 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Daphnia EC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Algae IC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Bioaccum.

vB — Very bioaccumulative (BCF>5000)

Persistent

Yes

ADMET alerts (in-silico)

hERG High Ames Clear DILI Risk

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.439 kcal/mol/HA) ✓ Good fit quality (FQ -4.63) ✓ Good burial (56% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Very high strain energy (31.0 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (19)

Score

-18.419

kcal/mol

-0.439

kcal/mol/HA

Fit Quality

-4.63

FQ (Leeson)

HAC

heavy atoms

578

LogP

6.29

cLogP

Final rank

2.0949

rank score

Inter norm

-0.450

normalised

Contacts

H-bonds 1

Strain ΔE

31.0 kcal/mol

SASA buried

56%

Lipo contact

92% BSA apolar/total

SASA unbound

812 Å²

Apolar buried

417 Å²

Interaction summary

HBA 1 HY 4 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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	9IFH	Contacts	8
Pose	Open native pose	HB	0
IFP residues	ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap	7	Native recall	0.88
Jaccard	0.54	RMSD	-
HB strict	0	Strict recall	0.00
HB same residue+role	0	HB role recall	0.00
HB same residue	0	HB residue recall	0.00

Protein summary

492 residues

Protein target	T20	Atoms	7539
Residues	492	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221

Receptor context

1 kept / 0 excluded

Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.

Kept context 1 Excluded HETATM 0

Kept cofactors / ions

A:FAD501

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
220	1.8085480029100234	-0.49314	-17.571	0	11	0	0.00	0.00	-	no	Open
215	2.0949298084750114	-0.449873	-18.4186	1	12	7	0.88	0.00	-	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 -18.419kcal/mol

Ligand efficiency (LE) -0.4385kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.635

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

Heavy atom count 42HA

Physicochemical properties

Molecular weight 577.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 6.29

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 30.96kcal/mol

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

Docked FF energy 67.98kcal/mol

Minimised FF energy 37.02kcal/mol

SASA & burial

✓ computed

SASA (unbound) 811.6Å²

Total solvent-accessible surface area of free ligand

BSA total 453.3Å²

Buried surface area upon binding

BSA apolar 416.6Å²

Hydrophobic contacts buried

BSA polar 36.7Å²

Polar contacts buried

Fraction buried 55.9%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 91.9%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3336.0Å²

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 4069.8Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 1498.1Å²

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