Ligand profile

ZINC2296453232

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₁₈H₁₄N₂O₄S
Tanimoto 0.83
Mol. weight 354.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2296453232
UniProt (similar protein)
P9WP55
Tanimoto
0.827
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.39 Da
LogP (Crippen) 3.32
H-bond donors 2
H-bond acceptors 5
TPSA 90.20 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.06
Formula C₁₈H₁₄N₂O₄S

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 90.2
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.4
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nc1cccc(C(=O)O)c1
InChI 
InChI=1S/C18H14N2O4S/c1-20-16(22)15(9-11-5-7-14(21)8-6-11)25-18(20)19-13-4-2-3-12(10-13)17(23)24/h2-10,21H,1H3,(H,23,24)
InChIKey 
ZRJFMNSBZWMJDT-UHFFFAOYSA-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 KP13_03545.

PDB 8

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)