Ligand profile

ZINC20606903

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P47895 Formula C₂₁H₁₅N₃O₄
Tanimoto 1.00
Mol. weight 373.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20606903
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 373.37 Da
LogP (Crippen) 3.58
H-bond donors 0
H-bond acceptors 7
TPSA 74.95 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 28
Fraction sp³ C 0.10
Formula C₂₁H₁₅N₃O₄

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 75.0
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)nn12
InChI 
InChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKey 
DCSWTUKGGUNNLU-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
N98
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)