Ligand profile

ZINC9532131

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q2SWT6 Formula C₁₄H₁₄ClN₅
Tanimoto 0.78
Mol. weight 287.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9532131
UniProt (similar protein)
Q2SWT6
Tanimoto
0.778
Target protein
KP13_02514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.75 Da
LogP (Crippen) 2.67
H-bond donors 1
H-bond acceptors 5
TPSA 55.63 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.21
Formula C₁₄H₁₄ClN₅

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 55.6
  • −1 ≤ LogP ≤ 5 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.8
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ncc2c(NCCc3ccc(Cl)cc3)ncnc21
InChI 
InChI=1S/C14H14ClN5/c1-20-14-12(8-19-20)13(17-9-18-14)16-7-6-10-2-4-11(15)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,16,17,18)
InChIKey 
GRDJVPMXKMGSAL-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)