Ligand profile

CHEMBL1434729

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0334 — ABC transporter family protein

Via homolog UniProt Q9UNQ0 Formula C₁₈H₁₉IN₆O₄
pchembl 7.16 ~69.2 nM
Mol. weight 510.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1434729
UniProt (similar protein)
Q9UNQ0
pchembl
7.160 (~69.2 nM)
Target protein
VK055_0334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.29 Da
LogP (Crippen) 0.41
H-bond donors 4
H-bond acceptors 9
TPSA 134.42 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₁₈H₁₉IN₆O₄

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 134.4
  • −1 ≤ LogP ≤ 5 0.41
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 510.3
  • LogP ≤ 5 0.41
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 134.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)[C@@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14+,18+/m0/s1
InChIKey 
HUJXGQILHAUCCV-HNSFDTNUSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00005

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_0334.

PDB 8

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

Ligand PDB entry

ChEMBL 32

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)