Ligand profile

ZINC209231002

Virtual-screening candidate from ZINC.

Bound to: VK055_0334 — ABC transporter family protein

Via homolog UniProt Q9UNQ0 Formula C₂₄H₂₄N₂O₅
Tanimoto 0.78
Mol. weight 420.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC209231002
UniProt (similar protein)
Q9UNQ0
Tanimoto
0.778
Target protein
VK055_0334

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.47 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 7
TPSA 101.65 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.38
Formula C₂₄H₂₄N₂O₅

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 101.7
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.5
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 101.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cc2nc3c(c(CC)c2cc1O)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(O)CC
InChI 
InChI=1S/C24H24N2O5/c1-4-12-7-18-14(8-20(12)27)13(5-2)15-10-26-19(21(15)25-18)9-17-16(22(26)28)11-31-23(29)24(17,30)6-3/h7-9,27,30H,4-6,10-11H2,1-3H3/t24-/m1/s1
InChIKey 
BQAJEBSARMNUPK-XMMPIXPASA-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)