Ligand profile

ZINC38289651

Virtual-screening candidate from ZINC.

Bound to: VK055_0334 — ABC transporter family protein

Via homolog UniProt Q9UNQ0 Formula C₂₃H₂₂N₂O₅
Tanimoto 0.80
Mol. weight 406.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38289651
UniProt (similar protein)
Q9UNQ0
Tanimoto
0.797
Target protein
VK055_0334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 406.44 Da
LogP (Crippen) 2.65
H-bond donors 1
H-bond acceptors 7
TPSA 90.65 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₃H₂₂N₂O₅

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 90.6
  • −1 ≤ LogP ≤ 5 2.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 406.4
  • LogP ≤ 5 2.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 90.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1c2c(nc3ccc(OC)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChI 
InChI=1S/C23H22N2O5/c1-4-13-14-8-12(29-3)6-7-18(14)24-20-15(13)10-25-19(20)9-17-16(21(25)26)11-30-22(27)23(17,28)5-2/h6-9,28H,4-5,10-11H2,1-3H3/t23-/m0/s1
InChIKey 
QZAUZCJWHRETDL-QHCPKHFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
RS4
Homolog
Q9UNQ0

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 33

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)