Ligand profile

ZINC34815234

Virtual-screening candidate from ZINC.

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog UniProt O43175 Formula C₁₆H₁₆ClN₃O₂S
Tanimoto 0.82
Mol. weight 349.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34815234
UniProt (similar protein)
O43175
Tanimoto
0.824
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 349.84 Da
LogP (Crippen) 4.12
H-bond donors 3
H-bond acceptors 3
TPSA 62.39 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.12
Formula C₁₆H₁₆ClN₃O₂S

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 62.4
  • −1 ≤ LogP ≤ 5 4.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 349.8
  • LogP ≤ 5 4.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 62.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=S)Nc2ccc(NC(C)=O)cc2)cc1Cl
InChI 
InChI=1S/C16H16ClN3O2S/c1-10(21)18-11-3-5-12(6-4-11)19-16(23)20-13-7-8-15(22-2)14(17)9-13/h3-9H,1-2H3,(H,18,21)(H2,19,20,23)
InChIKey 
UIPIFXXAAWLTOI-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
8NB
Homolog
O43175

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_02169.

PDB 20

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

Ligand PDB entry

ChEMBL 100

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)