Ligand profile

ZINC5033940

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₂₁H₂₀N₂O₃S
Tanimoto 0.78
Mol. weight 380.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5033940
UniProt (similar protein)
P9WP55
Tanimoto
0.782
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.47 Da
LogP (Crippen) 4.74
H-bond donors 1
H-bond acceptors 4
TPSA 69.97 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.19
Formula C₂₁H₂₀N₂O₃S

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 4.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.5
  • LogP ≤ 5 4.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 70.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)c1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1
InChI 
InChI=1S/C21H20N2O3S/c1-13(2)15-9-7-14(8-10-15)11-18-19(24)23(3)21(27-18)22-17-6-4-5-16(12-17)20(25)26/h4-13H,1-3H3,(H,25,26)/b18-11-,22-21+
InChIKey 
IHLATHYGFOKHRA-CXSMVCKMSA-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)