Ligand profile

ZINC5761261

Virtual-screening candidate from ZINC.

Bound to: VK055_3391 — acetolactate synthase, large subunit, biosynthetic type

Via homolog UniProt P17597 Formula C₁₄H₁₇N₃O₄
Tanimoto 0.56
Mol. weight 291.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5761261
UniProt (similar protein)
P17597
Tanimoto
0.556
Target protein
VK055_3391

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.31 Da
LogP (Crippen) 0.56
H-bond donors 3
H-bond acceptors 5
TPSA 111.88 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.43
Formula C₁₄H₁₇N₃O₄

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 111.9
  • −1 ≤ LogP ≤ 5 0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.3
  • LogP ≤ 5 0.56
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@]1(C)N=C(c2ncc(CO)cc2C(=O)O)NC1=O
InChI 
InChI=1S/C14H17N3O4/c1-7(2)14(3)13(21)16-11(17-14)10-9(12(19)20)4-8(6-18)5-15-10/h4-5,7,18H,6H2,1-3H3,(H,19,20)(H,16,17,21)/t14-/m1/s1
InChIKey 
XQOJIMLCWGIOCP-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
1IQ
Homolog
P17597

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_3391.

PDB 22

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 49

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

Compound Similarity (Tanimoto)