Ligand profile

ZINC22067319

Virtual-screening candidate from ZINC.

Bound to: KP13_02266 — Transcriptional activator protein lysR

Via homolog UniProt P06614 Formula C₉H₁₇NO₆S
Tanimoto 0.56
Mol. weight 267.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22067319
UniProt (similar protein)
P06614
Tanimoto
0.562
Target protein
KP13_02266

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.30 Da
LogP (Crippen) -1.98
H-bond donors 5
H-bond acceptors 6
TPSA 127.09 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.78
Formula C₉H₁₇NO₆S

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 127.1
  • −1 ≤ LogP ≤ 5 -1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.3
  • LogP ≤ 5 -1.98
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CSC[C@@H](O)[C@@H](O)CO)C(=O)O
InChI 
InChI=1S/C9H17NO6S/c1-5(12)10-6(9(15)16)3-17-4-8(14)7(13)2-11/h6-8,11,13-14H,2-4H2,1H3,(H,10,12)(H,15,16)/t6-,7-,8+/m0/s1
InChIKey 
QGRUOXFPDCTBCA-BIIVOSGPSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
SAC
Homolog
P06614

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_02266.

PDB 6

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)