Ligand profile

ZINC57122070

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47895 Formula C₂₆H₃₀N₆O₂
Tanimoto 1.00
Mol. weight 458.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57122070
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 458.57 Da
LogP (Crippen) 2.11
H-bond donors 0
H-bond acceptors 8
TPSA 68.30 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.35
Formula C₂₆H₃₀N₆O₂

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 68.3
  • −1 ≤ LogP ≤ 5 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.6
  • LogP ≤ 5 2.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Cn2c(CN3CCN(c4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChI 
InChI=1S/C26H30N6O2/c1-19-9-11-20(12-10-19)17-32-22(27-24-23(32)25(33)29(3)26(34)28(24)2)18-30-13-15-31(16-14-30)21-7-5-4-6-8-21/h4-12H,13-18H2,1-3H3
InChIKey 
GMVUMBGIYUUGGN-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
CHEMBL3416559
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)