Ligand profile

ZINC95201

Virtual-screening candidate from ZINC.

Bound to: KP13_02494 — 5-carboxymethyl-2-hydroxymuconate semialdehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₆H₁₆O₃
Tanimoto 1.00
Mol. weight 256.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95201
UniProt (similar protein)
P47895
Tanimoto
1.000
Target protein
KP13_02494

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.30 Da
LogP (Crippen) 4.11
H-bond donors 0
H-bond acceptors 3
TPSA 43.35 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.31
Formula C₁₆H₁₆O₃

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 43.4
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
InChI 
InChI=1S/C16H16O3/c1-4-5-11-6-16(17)19-15-8-14-12(7-13(11)15)9(2)10(3)18-14/h6-8H,4-5H2,1-3H3
InChIKey 
ZPRBNMALSYXIOM-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
CHEMBL1562069
Homolog
P47895

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_02494.

PDB 15

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

Ligand PDB entry

ChEMBL 100

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)