Ligand profile

9CE

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 5nwc UniProt Q9H2K2 Formula C₁₄H₁₁N₃O
Mol. weight 237.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9CE
PDB
5nwc
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.26 Da
LogP (Crippen) 2.17
H-bond donors 2
H-bond acceptors 3
TPSA 71.77 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₁₁N₃O

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 71.8
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 237.3
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)C2=Nc3ccccc3C(=O)N2)N
InChI 
InChI=1S/C14H11N3O/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
InChIKey 
MDRBCQOOJMXHOC-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)