Ligand profile

N98

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog PDB 6tgw UniProt P47895 Formula C₂₁H₁₅N₃O₄
Mol. weight 373.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
N98
PDB
6tgw
UniProt (similar protein)
P47895
Target protein
KP13_19569

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(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5
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
Source
PDB
Binding sites
PF00171

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_19569.

PDB 10

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

Ligand PDB entry

ChEMBL 84

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)