Ligand profile

ZINC100931254

Virtual-screening candidate from ZINC.

Bound to: VK055_4750 — cysteine synthase A

Via homolog UniProt P9WP55 Formula C₁₈H₁₃FN₂O₃S
Tanimoto 0.77
Mol. weight 356.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100931254
UniProt (similar protein)
P9WP55
Tanimoto
0.769
Target protein
VK055_4750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.38 Da
LogP (Crippen) 3.76
H-bond donors 1
H-bond acceptors 4
TPSA 69.97 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.06
Formula C₁₈H₁₃FN₂O₃S

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 70.0
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 70.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)O)cc1
InChI 
InChI=1S/C18H13FN2O3S/c1-21-16(22)15(10-11-2-6-13(19)7-3-11)25-18(21)20-14-8-4-12(5-9-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-10-,20-18+
InChIKey 
WRENRYNNQSEOTG-DOOOOMTHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2418481
Homolog
P9WP55

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_4750.

PDB 5

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

Ligand PDB entry

ChEMBL 15

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)