Ligand profile

ZINC6811580

Virtual-screening candidate from ZINC.

Bound to: KP13_05264 — L-lactate dehydrogenase 2

Via homolog UniProt P13491 Formula C₁₅H₁₃ClN₂O₃S
Tanimoto 0.75
Mol. weight 336.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6811580
UniProt (similar protein)
P13491
Tanimoto
0.755
Target protein
KP13_05264

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.80 Da
LogP (Crippen) 3.47
H-bond donors 2
H-bond acceptors 4
TPSA 79.29 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.13
Formula C₁₅H₁₃ClN₂O₃S

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 79.3
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.8
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 79.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChI 
InChI=1S/C15H13ClN2O3S/c1-9-2-4-11(16)6-12(9)18-13(19)8-22-14-5-3-10(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKey 
ZTLCKBJATUVNQE-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
1E7
Homolog
P13491

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_05264.

PDB 10

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)