Ligand profile

ZINC9532026

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q2SWT6 Formula C₁₅H₁₇N₅O
Tanimoto 0.74
Mol. weight 283.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9532026
UniProt (similar protein)
Q2SWT6
Tanimoto
0.745
Target protein
KP13_02514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.34 Da
LogP (Crippen) 2.03
H-bond donors 1
H-bond acceptors 6
TPSA 64.86 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.27
Formula C₁₅H₁₇N₅O

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 64.9
  • −1 ≤ LogP ≤ 5 2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 2.03
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 64.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CCNc2ncnc3c2cnn3C)cc1
InChI 
InChI=1S/C15H17N5O/c1-20-15-13(9-19-20)14(17-10-18-15)16-8-7-11-3-5-12(21-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,16,17,18)
InChIKey 
SDRZARYZXCVGMS-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
CHEMBL3735997
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)