Ligand profile

ZINC12594030

Virtual-screening candidate from ZINC.

Bound to: KP13_02966 — Rod shape-determining protein mreB

Via homolog UniProt P38646 Formula C₁₅H₁₇N₃O₂S
Tanimoto 0.70
Mol. weight 303.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12594030
UniProt (similar protein)
P38646
Tanimoto
0.702
Target protein
KP13_02966

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.39 Da
LogP (Crippen) 2.54
H-bond donors 2
H-bond acceptors 4
TPSA 71.09 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.27
Formula C₁₅H₁₇N₃O₂S

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 71.1
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.4
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccncc1
InChI 
InChI=1S/C15H17N3O2S/c1-10(2)13(18-14(19)12-4-3-9-21-12)15(20)17-11-5-7-16-8-6-11/h3-10,13H,1-2H3,(H,18,19)(H,16,17,20)/t13-/m0/s1
InChIKey 
SVLPZTILPAHWIB-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5424525
Homolog
P38646

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_02966.

PDB 2

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

Ligand PDB entry

ChEMBL 10

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)