Ligand profile

NW8

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

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog PDB 6try UniProt P47895 Formula C₁₉H₁₃ClN₂
Mol. weight 304.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NW8
PDB
6try
UniProt (similar protein)
P47895
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.78 Da
LogP (Crippen) 5.32
H-bond donors 0
H-bond acceptors 2
TPSA 17.30 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 22
Fraction sp³ C 0.00
Formula C₁₉H₁₃ClN₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 17.3
  • −1 ≤ LogP ≤ 5 5.32
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 304.8
  • LogP ≤ 5 5.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 17.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2cn3cccc(c3n2)c4ccc(cc4)Cl
InChI 
InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
InChIKey 
PWFFYDSSTMPMCL-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_04095.

PDB 11

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 50

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

Compound Similarity (Tanimoto)