Ligand profile

ZINC4680392

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₁₈H₁₆N₂O₃S
Tanimoto 0.80
Mol. weight 340.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4680392
UniProt (similar protein)
P9WP55
Tanimoto
0.804
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.40 Da
LogP (Crippen) 3.63
H-bond donors 1
H-bond acceptors 5
TPSA 62.13 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.11
Formula C₁₈H₁₆N₂O₃S

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 62.1
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 62.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)ccc1O
InChI 
InChI=1S/C18H16N2O3S/c1-20-17(22)16(11-12-8-9-14(21)15(10-12)23-2)24-18(20)19-13-6-4-3-5-7-13/h3-11,21H,1-2H3/b16-11+,19-18+
InChIKey 
GDDCOERKOZCBEU-FLXQFUDPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2418502
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)