Ligand profile

ZINC1750451

Virtual-screening candidate from ZINC.

Bound to: KP13_03130 — Dihydropteroate synthase type-1

Via homolog UniProt Q5SLV2 Formula C₁₄H₁₃NO₂
Tanimoto 0.74
Mol. weight 227.26 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1750451
UniProt (similar protein)
Q5SLV2
Tanimoto
0.739
Target protein
KP13_03130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.26 Da
LogP (Crippen) 2.56
H-bond donors 2
H-bond acceptors 2
TPSA 63.32 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₃NO₂

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 63.3
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.3
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.3
PAINS Alert

Matches PAINS filter: anil_no_alk(40). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(Cc2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C14H13NO2/c15-13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKey 
KACYBLNWLGHEGQ-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
PAB
Homolog
Q5SLV2

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_03130.

PDB 47

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

Ligand PDB entry

ChEMBL 26

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)