Ligand profile

NSV

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 5qqr UniProt P22557 Formula C₉H₁₅N₃S
Mol. weight 197.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NSV
PDB
5qqr
UniProt (similar protein)
P22557
Target protein
KP13_00203

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 197.31 Da
LogP (Crippen) 0.86
H-bond donors 1
H-bond acceptors 4
TPSA 28.16 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 13
Fraction sp³ C 0.67
Formula C₉H₁₅N₃S

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 28.2
  • −1 ≤ LogP ≤ 5 0.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 197.3
  • LogP ≤ 5 0.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 28.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(s1)CN2CCNCC2
InChI 
InChI=1S/C9H15N3S/c1-8-11-6-9(13-8)7-12-4-2-10-3-5-12/h6,10H,2-5,7H2,1H3
InChIKey 
JBVOQOLBRWVANK-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00155

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 32

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 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)