Ligand profile

ZINC86863

Virtual-screening candidate from ZINC.

Bound to: KP13_00976 — 2-succinyl-6-hydroxy-2, 4-cyclohexadiene-1-carboxylate synthase

Via homolog UniProt Q9BV23 Formula C₈H₁₁N₃O₃S
Tanimoto 0.60
Mol. weight 229.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC86863
UniProt (similar protein)
Q9BV23
Tanimoto
0.604
Target protein
KP13_00976

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.26 Da
LogP (Crippen) 0.30
H-bond donors 0
H-bond acceptors 7
TPSA 64.55 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₁N₃O₃S

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 64.5
  • −1 ≤ LogP ≤ 5 0.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.3
  • LogP ≤ 5 0.30
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 64.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Oc1nsnc1N1CCOCC1
InChI 
InChI=1S/C8H11N3O3S/c1-6(12)14-8-7(9-15-10-8)11-2-4-13-5-3-11/h2-5H2,1H3
InChIKey 
OTZDBSZXXUVKRO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3613671
Homolog
Q9BV23

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_00976.

PDB 2

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

Ligand PDB entry

ChEMBL 100

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)