Ligand profile

ZINC8642746

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₁₈H₁₃ClN₂O₃S
Tanimoto 0.81
Mol. weight 372.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8642746
UniProt (similar protein)
P9WP55
Tanimoto
0.811
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.83 Da
LogP (Crippen) 4.27
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 C₁₈H₁₃ClN₂O₃S

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 4.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.8
  • LogP ≤ 5 4.27
  • 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(Cl)cc2)S/C1=N\c1cccc(C(=O)O)c1
InChI 
InChI=1S/C18H13ClN2O3S/c1-21-16(22)15(9-11-5-7-13(19)8-6-11)25-18(21)20-14-4-2-3-12(10-14)17(23)24/h2-10H,1H3,(H,23,24)/b15-9-,20-18-
InChIKey 
JMTPMAALMKCZGK-NGDANQHJSA-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)