Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T09

L. major DHFR-TS L. major

Ligand OHD_ACDS_32

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

9.6 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.86, Jaccard 0.82, H-bond role recall 0.17

Burial

86%

Hydrophobic fit

98%

Reason: no major geometry red flags detected

2 protein-contact clashes 55% of hydrophobic surface appears solvent-exposed (12/22 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.

Not B (BCF≤2000)

Persistent

Yes

ADMET alerts (in-silico)

hERG High Ames Clear DILI Risk

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.917 kcal/mol/HA) ✓ Good fit quality (FQ -8.56) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (98%) ✗ Moderate strain (9.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)

Score

-24.773

kcal/mol

-0.917

kcal/mol/HA

Fit Quality

-8.56

FQ (Leeson)

HAC

heavy atoms

490

LogP

5.53

cLogP

Final rank

2.5686

rank score

Inter norm

-0.961

normalised

Contacts

H-bonds 2

Strain ΔE

9.6 kcal/mol

SASA buried

86%

Lipo contact

98% BSA apolar/total

SASA unbound

664 Å²

Apolar buried

561 Å²

Interaction summary

HBD 2 HY 9 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

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	3CL9	Contacts	21
Pose	Open native pose	HB	0
IFP residues	NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap	18	Native recall	0.86
Jaccard	0.82	RMSD	-
HB strict	1	Strict recall	0.14
HB same residue+role	1	HB role recall	0.17
HB same residue	1	HB residue recall	0.17

Protein summary

511 residues

Protein target	T09	Atoms	8170
Residues	511	Chains	2
Residue summary	LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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:NDP301

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
662	2.5686391052569895	-0.961296	-24.7735	2	19	18	0.86	0.17	-	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 -24.773kcal/mol

Ligand efficiency (LE) -0.9175kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.560

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

Heavy atom count 27HA

Physicochemical properties

Molecular weight 490.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.53

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 9.57kcal/mol

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

Docked FF energy 63.05kcal/mol

Minimised FF energy 53.48kcal/mol

SASA & burial

✓ computed

SASA (unbound) 664.1Å²

Total solvent-accessible surface area of free ligand

BSA total 573.8Å²

Buried surface area upon binding

BSA apolar 560.5Å²

Hydrophobic contacts buried

BSA polar 13.2Å²

Polar contacts buried

Fraction buried 86.4%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 97.7%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3396.6Å²

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 4428.5Å²

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

Complex non-polar SASA 1682.8Å²

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