Ligand profile

ZINC96024941

Virtual-screening candidate from ZINC.

Bound to: KP13_00486 — Divalent-cation tolerance protein cutA

Via homolog UniProt P69488 Formula C₂₄H₁₄O₄
Tanimoto 0.52
Mol. weight 366.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96024941
UniProt (similar protein)
P69488
Tanimoto
0.522
Target protein
KP13_00486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.37 Da
LogP (Crippen) 3.88
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₂₄H₁₄O₄

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 74.6
  • −1 ≤ LogP ≤ 5 3.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.4
  • LogP ≤ 5 3.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)cc1
InChI 
InChI=1S/C24H14O4/c25-23(26)21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(16-12-20)24(27)28/h1-4,9-16H,(H,25,26)(H,27,28)
InChIKey 
PBSHZURLUZZSFJ-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)