Ligand profile

ZINC12933201

Virtual-screening candidate from ZINC.

Bound to: KP13_02514 — 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase

Via homolog UniProt Q2SWT6 Formula C₁₄H₁₆N₆O₂S
Tanimoto 0.69
Mol. weight 332.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12933201
UniProt (similar protein)
Q2SWT6
Tanimoto
0.688
Target protein
KP13_02514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.39 Da
LogP (Crippen) 0.76
H-bond donors 2
H-bond acceptors 7
TPSA 115.79 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.21
Formula C₁₄H₁₆N₆O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 115.8
  • −1 ≤ LogP ≤ 5 0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 0.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 115.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ncc2c(NCc3ccc(CS(N)(=O)=O)cc3)ncnc21
InChI 
InChI=1S/C14H16N6O2S/c1-20-14-12(7-19-20)13(17-9-18-14)16-6-10-2-4-11(5-3-10)8-23(15,21)22/h2-5,7,9H,6,8H2,1H3,(H2,15,21,22)(H,16,17,18)
InChIKey 
ZVEBEVFEHQSEKL-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
CHEMBL1592555
Homolog
Q2SWT6

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_02514.

PDB 7

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

Ligand PDB entry

ChEMBL 6

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)