Ligand profile

ZINC1846432

Virtual-screening candidate from ZINC.

Bound to: KP13_00486 — Divalent-cation tolerance protein cutA

Via homolog UniProt P69488 Formula C₁₇H₁₆O₆
Tanimoto 0.50
Mol. weight 316.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1846432
UniProt (similar protein)
P69488
Tanimoto
0.500
Target protein
KP13_00486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.31 Da
LogP (Crippen) 2.93
H-bond donors 2
H-bond acceptors 4
TPSA 93.06 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.18
Formula C₁₇H₁₆O₆

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 93.1
  • −1 ≤ LogP ≤ 5 2.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.3
  • LogP ≤ 5 2.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 93.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C17H16O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H,18,19)(H,20,21)
InChIKey 
VBISQLWPGDULSX-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
MBO
Homolog
P69488

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_00486.

PDB 2

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)