Ligand profile

NNL

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

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog PDB 3p0q UniProt Q9H2K2 Formula C₁₄H₁₄ClN₅
Mol. weight 287.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NNL
PDB
3p0q
UniProt (similar protein)
Q9H2K2
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.75 Da
LogP (Crippen) 2.74
H-bond donors 1
H-bond acceptors 5
TPSA 55.11 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.21
Formula C₁₄H₁₄ClN₅

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 55.1
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.8
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(c2nncn2n1)NCCc3ccc(cc3)Cl
InChI 
InChI=1S/C14H14ClN5/c1-10-8-13(14-18-17-9-20(14)19-10)16-7-6-11-2-4-12(15)5-3-11/h2-5,8-9,16H,6-7H2,1H3
InChIKey 
ANMSXJNKBNFCTH-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)