Ligand profile

NYJ

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 4uvw UniProt Q9H2K2 Formula C₁₇H₁₅NO
Mol. weight 249.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NYJ
PDB
4uvw
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.31 Da
LogP (Crippen) 3.81
H-bond donors 1
H-bond acceptors 1
TPSA 32.86 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.12
Formula C₁₇H₁₅NO

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 32.9
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.3
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 32.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc2c1C(=C(NC2=O)c3ccccc3)C
InChI 
InChI=1S/C17H15NO/c1-11-7-6-10-14-15(11)12(2)16(18-17(14)19)13-8-4-3-5-9-13/h3-10H,1-2H3,(H,18,19)
InChIKey 
GRSACGLQNOTJPL-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
PF00644

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3566.

PDB 124

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)