Ligand profile

YF4

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

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

Via homolog PDB 1t9a UniProt P07342 Formula C₉H₁₆N₄
Mol. weight 180.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
YF4
PDB
1t9a
UniProt (similar protein)
P07342
Target protein
VK055_2490

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 180.25 Da
LogP (Crippen) 0.82
H-bond donors 1
H-bond acceptors 4
TPSA 55.04 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.56
Formula C₉H₁₆N₄

Drug-likeness

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

Permeability proxy High

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 55.0
  • −1 ≤ LogP ≤ 5 0.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 180.3
  • LogP ≤ 5 0.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 55.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(C)Cc1cnc(nc1N)C
InChI 
InChI=1S/C9H16N4/c1-4-13(3)6-8-5-11-7(2)12-9(8)10/h5H,4,6H2,1-3H3,(H2,10,11,12)
InChIKey 
UMZINNCUCWRLDQ-UHFFFAOYSA-N

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)