Ligand profile

ZINC31166761

Virtual-screening candidate from ZINC.

Bound to: KP13_00085 — Regulatory protein uhpC

Via homolog UniProt O43826 Formula C₂₂H₂₆O₇
Tanimoto 0.58
Mol. weight 402.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31166761
UniProt (similar protein)
O43826
Tanimoto
0.583
Target protein
KP13_00085

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.44 Da
LogP (Crippen) 4.18
H-bond donors 2
H-bond acceptors 6
TPSA 102.29 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.36
Formula C₂₂H₂₆O₇

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 102.3
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.4
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C
InChI 
InChI=1S/C22H26O7/c1-9-11(3)17(23)13(5)19(27-7)16(9)22(26)29-18-12(4)10(2)15(21(24)25)20(28-8)14(18)6/h23H,1-8H3,(H,24,25)
InChIKey 
MUQKNNNEHVXLOL-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
CHEMBL3218303
Homolog
O43826

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)