Ligand profile

ZINC77270957

Virtual-screening candidate from ZINC.

Bound to: KP13_05272 — putative isomerase

Via homolog UniProt Q51792 Formula C₁₄H₁₀BrNO₃
Tanimoto 0.52
Mol. weight 320.14 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77270957
UniProt (similar protein)
Q51792
Tanimoto
0.515
Target protein
KP13_05272

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.14 Da
LogP (Crippen) 2.96
H-bond donors 2
H-bond acceptors 3
TPSA 80.39 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₄H₁₀BrNO₃

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 80.4
  • −1 ≤ LogP ≤ 5 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.1
  • LogP ≤ 5 2.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.4
PAINS Alert

Matches PAINS filter: anthranil_one_A(38). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(C(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChI 
InChI=1S/C14H10BrNO3/c15-9-6-4-8(5-7-9)13(17)10-2-1-3-11(12(10)16)14(18)19/h1-7H,16H2,(H,18,19)
InChIKey 
ZIZCAIMGHAJJPV-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
3HA
Homolog
Q51792

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_05272.

PDB 5

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)