Ligand profile

ZINC254823

Virtual-screening candidate from ZINC.

Bound to: KP13_02950 — putative acrEF/envCD operon repressor

Via homolog UniProt Q8KLP4 Formula C₁₄H₉Cl₂NO₅
Tanimoto 0.51
Mol. weight 342.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC254823
UniProt (similar protein)
Q8KLP4
Tanimoto
0.514
Target protein
KP13_02950

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.13 Da
LogP (Crippen) 3.76
H-bond donors 3
H-bond acceptors 4
TPSA 109.85 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₄H₉Cl₂NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 109.9
  • −1 ≤ LogP ≤ 5 3.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.1
  • LogP ≤ 5 3.76
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 109.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc(C(=O)O)c(Oc2ccc(Cl)cc2Cl)cc1C(=O)O
InChI 
InChI=1S/C14H9Cl2NO5/c15-6-1-2-11(9(16)3-6)22-12-5-7(13(18)19)10(17)4-8(12)14(20)21/h1-5H,17H2,(H,18,19)(H,20,21)
InChIKey 
ZWPRBBDVCWESEY-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
TCL
Homolog
Q8KLP4

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_02950.

PDB 2

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)