Ligand profile

ZINC216211852

Virtual-screening candidate from ZINC.

Bound to: KP13_00085 — Regulatory protein uhpC

Via homolog UniProt J7QAK3 Formula C₇H₁₅NO₇
Tanimoto 0.56
Mol. weight 225.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216211852
UniProt (similar protein)
J7QAK3
Tanimoto
0.556
Target protein
KP13_00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 225.20 Da
LogP (Crippen) -4.51
H-bond donors 7
H-bond acceptors 7
TPSA 150.48 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.86
Formula C₇H₁₅NO₇

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 150.5
  • −1 ≤ LogP ≤ 5 -4.51
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 225.2
  • LogP ≤ 5 -4.51
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 150.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCO)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C7H15NO7/c9-1-3(11)4(12)5(13)6(14)7(15)8-2-10/h3-6,9-14H,1-2H2,(H,8,15)/t3-,4+,5-,6-/m1/s1
InChIKey 
FBGRIYCFYCOXHX-JGWLITMVSA-N

Provenance

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

Method
LigQ nearest_k
Query
J0M
Homolog
J7QAK3

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_00085.

PDB 1

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

Ligand PDB entry

ChEMBL 7

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)