Ligand profile

ZINC6878883

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₂₁H₁₈N₂O₇S
Tanimoto 0.85
Mol. weight 442.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6878883
UniProt (similar protein)
P9WP55
Tanimoto
0.850
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.45 Da
LogP (Crippen) 3.09
H-bond donors 2
H-bond acceptors 7
TPSA 125.73 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.14
Formula C₂₁H₁₈N₂O₇S

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 125.7
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.4
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 125.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(=O)O
InChI 
InChI=1S/C21H18N2O7S/c1-23-19(26)17(31-21(23)22-14-5-3-4-13(10-14)20(27)28)9-12-6-7-15(16(8-12)29-2)30-11-18(24)25/h3-10H,11H2,1-2H3,(H,24,25)(H,27,28)/b17-9-,22-21+
InChIKey 
WABLAVFRDVDDAW-BTUUMYFTSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2418504
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)