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_61

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 high Native strong SASA done

Strain ΔE

13.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.75, Jaccard 0.43, H-bond role recall 0.00

Burial

61%

Hydrophobic fit

100%

Reason: no major geometry red flags detected

2 protein-contact clashes

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.

Not B (BCF≤2000)

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 (-0.660 kcal/mol/HA) ✓ Good fit quality (FQ -6.43) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ Moderate strain (13.8 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (12)

Score

-20.460

kcal/mol

-0.660

kcal/mol/HA

Fit Quality

-6.43

FQ (Leeson)

HAC

heavy atoms

500

LogP

5.10

cLogP

Final rank

1.1914

rank score

Inter norm

-0.632

normalised

Contacts

H-bonds 1

Strain ΔE

13.8 kcal/mol

SASA buried

61%

Lipo contact

100% BSA apolar/total

SASA unbound

719 Å²

Apolar buried

436 Å²

Interaction summary

HBD 1 HY 3 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)

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

Name	9IFH	Contacts	8
Pose	Open native pose	HB	0
IFP residues	ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap	6	Native recall	0.75
Jaccard	0.43	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
197	1.191427897825784	-0.632131	-20.46	1	12	6	0.75	0.00	-	no	Current
176	1.5577146309262944	-0.825338	-25.2046	2	16	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 -20.460kcal/mol

Ligand efficiency (LE) -0.6600kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.430

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 500.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.10

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 13.80kcal/mol

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

Docked FF energy 179.30kcal/mol

Minimised FF energy 165.50kcal/mol

SASA & burial

✓ computed

SASA (unbound) 718.5Å²

Total solvent-accessible surface area of free ligand

BSA total 436.0Å²

Buried surface area upon binding

BSA apolar 436.0Å²

Hydrophobic contacts buried

BSA polar 0.0Å²

Polar contacts buried

Fraction buried 60.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 100.0%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3215.9Å²

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 4069.8Å²

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

Complex non-polar SASA 1572.4Å²

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