Ligand profile

ZINC100937907

Virtual-screening candidate from ZINC.

Bound to: KP13_03545 — Cysteine synthase B

Via homolog UniProt P9WP55 Formula C₂₆H₂₀N₂O₆S
Tanimoto 0.79
Mol. weight 488.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100937907
UniProt (similar protein)
P9WP55
Tanimoto
0.790
Target protein
KP13_03545

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.52 Da
LogP (Crippen) 4.90
H-bond donors 2
H-bond acceptors 6
TPSA 116.50 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.08
Formula C₂₆H₂₀N₂O₆S

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 116.5
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 488.5
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 116.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)S/C1=N/c1cccc(C(=O)O)c1
InChI 
InChI=1S/C26H20N2O6S/c1-28-23(29)22(35-26(28)27-20-7-4-6-19(13-20)25(32)33)14-18-5-2-3-8-21(18)34-15-16-9-11-17(12-10-16)24(30)31/h2-14H,15H2,1H3,(H,30,31)(H,32,33)/b22-14-,27-26+
InChIKey 
XPVWDZSLPUZSIS-ZPHFMMIUSA-N

Provenance

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

Method
LigQ nearest_k
Query
AWH
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)