Ligand profile

ZINC4354950

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q2SWT6 Formula C₁₉H₁₆ClN₅
Tanimoto 0.69
Mol. weight 349.83 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4354950
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 349.83 Da
LogP (Crippen) 4.39
H-bond donors 1
H-bond acceptors 5
TPSA 55.63 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₆ClN₅

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 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.8
  • LogP ≤ 5 4.39
  • 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 
Cc1ccc(-n2ncc3c(NCc4ccc(Cl)cc4)ncnc32)cc1
InChI 
InChI=1S/C19H16ClN5/c1-13-2-8-16(9-3-13)25-19-17(11-24-25)18(22-12-23-19)21-10-14-4-6-15(20)7-5-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)
InChIKey 
ZGXXGWSLVKPGTE-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)