Ligand profile

ZINC6760627

Virtual-screening candidate from ZINC.

Bound to: KP13_01587 — Transcriptional regulator kdgR

Via homolog UniProt Q43992 Formula C₁₂H₁₅NO₂
Tanimoto 0.55
Mol. weight 205.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6760627
UniProt (similar protein)
Q43992
Tanimoto
0.548
Target protein
KP13_01587

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 205.26 Da
LogP (Crippen) 2.02
H-bond donors 1
H-bond acceptors 2
TPSA 40.54 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.42
Formula C₁₂H₁₅NO₂

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 40.5
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 205.3
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cccc(O)c1)N1CCCCC1
InChI 
InChI=1S/C12H15NO2/c14-11-6-4-5-10(9-11)12(15)13-7-2-1-3-8-13/h4-6,9,14H,1-3,7-8H2
InChIKey 
QBMGIYKRXFEBPF-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
3HB
Homolog
Q43992

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_01587.

PDB 4

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)