Ligand profile

ZINC115778137

Virtual-screening candidate from ZINC.

Bound to: KP13_01587 — Transcriptional regulator kdgR

Via homolog UniProt Q43992 Formula C₁₁H₈N₂O₃
Tanimoto 0.55
Mol. weight 216.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC115778137
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 216.20 Da
LogP (Crippen) 1.55
H-bond donors 2
H-bond acceptors 4
TPSA 83.31 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₁H₈N₂O₃

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 83.3
  • −1 ≤ LogP ≤ 5 1.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 1.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 83.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(-c2ncc(O)cn2)c1
InChI 
InChI=1S/C11H8N2O3/c14-9-5-12-10(13-6-9)7-2-1-3-8(4-7)11(15)16/h1-6,14H,(H,15,16)
InChIKey 
HIVJGCCGCYKZSX-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)