Ligand profile

ZINC16545049

Virtual-screening candidate from ZINC.

Bound to: KP13_05356 — Bifunctional anthranilate synthase/anthranilate phosphoribosyltransferase

Via homolog UniProt P9WFX5 Formula C₁₇H₁₃NO₂
Tanimoto 0.71
Mol. weight 263.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16545049
UniProt (similar protein)
P9WFX5
Tanimoto
0.714
Target protein
KP13_05356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.30 Da
LogP (Crippen) 4.28
H-bond donors 2
H-bond acceptors 2
TPSA 49.33 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₇H₁₃NO₂

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 49.3
  • −1 ≤ LogP ≤ 5 4.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 4.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 49.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1Nc1cccc2ccccc12
InChI 
InChI=1S/C17H13NO2/c19-17(20)14-9-3-4-10-16(14)18-15-11-5-7-12-6-1-2-8-13(12)15/h1-11,18H,(H,19,20)
InChIKey 
JWEJPODVFPOQPE-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
17C
Homolog
P9WFX5

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_05356.

PDB 17

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)