Ligand profile

ZINC198808

Virtual-screening candidate from ZINC.

Bound to: KP13_00203 — putative 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase

Via homolog UniProt P22557 Formula C₁₄H₁₄N₂O₂S₂
Tanimoto 0.77
Mol. weight 306.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC198808
UniProt (similar protein)
P22557
Tanimoto
0.774
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.41 Da
LogP (Crippen) 2.41
H-bond donors 0
H-bond acceptors 4
TPSA 40.62 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.29
Formula C₁₄H₁₄N₂O₂S₂

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 40.6
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1
InChI 
InChI=1S/C14H14N2O2S2/c17-13(11-3-1-9-19-11)15-5-7-16(8-6-15)14(18)12-4-2-10-20-12/h1-4,9-10H,5-8H2
InChIKey 
URZLGZSGBBNZCT-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
NUY
Homolog
P22557

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_00203.

PDB 33

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

Ligand PDB entry

ChEMBL 1

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)