Ligand profile

ZINC1559822

Virtual-screening candidate from ZINC.

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog UniProt Q16762 Formula C₂₄H₂₇N₄⁺
Tanimoto 0.67
Mol. weight 371.51 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1559822
UniProt (similar protein)
Q16762
Tanimoto
0.673
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.51 Da
LogP (Crippen) 4.31
H-bond donors 3
H-bond acceptors 3
TPSA 67.95 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.21
Formula C₂₄H₂₇N₄⁺

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 68.0
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.5
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.0
PAINS Alert

Matches PAINS filter: het_pyridiniums_A(39). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21
InChI 
InChI=1S/C24H26N4/c1-2-28-23-15-18(26)9-11-21(23)20-12-10-19(27-14-6-13-25)16-22(20)24(28)17-7-4-3-5-8-17/h3-5,7-12,15-16,26-27H,2,6,13-14,25H2,1H3/p+1
InChIKey 
YSJRYPBKLMTXLA-UHFFFAOYSA-O

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL284328
Homolog
Q16762

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_00855.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 8

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)