Ligand profile

TP9

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2490 — acetolactate synthase, large subunit, biosynthetic type

Via homolog PDB 5k2o UniProt P17597 Formula C₁₁H₁₈N₄O₇P₂S²⁻
Mol. weight 412.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TP9
PDB
5k2o
UniProt (similar protein)
P17597
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.30 Da
LogP (Crippen) -0.03
H-bond donors 4
H-bond acceptors 11
TPSA 182.78 Ų
Rotatable bonds 9
Aromatic rings 1 / 1
Heavy atoms 25
Fraction sp³ C 0.45
Formula C₁₁H₁₈N₄O₇P₂S²⁻

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 182.8
  • −1 ≤ LogP ≤ 5 -0.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 412.3
  • LogP ≤ 5 -0.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 182.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])\S)/C
InChI 
InChI=1S/C11H20N4O7P2S/c1-7(13-5-9-6-14-8(2)15-11(9)12)10(25)3-4-21-24(19,20)22-23(16,17)18/h6,13,25H,3-5H2,1-2H3,(H,19,20)(H2,12,14,15)(H2,16,17,18)/p-2/b10-7-
InChIKey 
WTQDUFKDQLXDPH-YFHOEESVSA-L

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02775' 'PF02776

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2490.

PDB 36

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 36

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)