Ligand profile

ZINC32322888

Virtual-screening candidate from ZINC.

Bound to: VK055_4250 — putative oxidoreductase, NAD(P)-binding protein

Via homolog UniProt P17516 Formula C₁₉H₂₁N₃O₃S
Tanimoto 1.00
Mol. weight 371.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32322888
UniProt (similar protein)
P17516
Tanimoto
1.000
Target protein
VK055_4250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 371.46 Da
LogP (Crippen) 2.97
H-bond donors 2
H-bond acceptors 5
TPSA 91.92 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.37
Formula C₁₉H₂₁N₃O₃S

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 91.9
  • −1 ≤ LogP ≤ 5 2.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 371.5
  • LogP ≤ 5 2.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 91.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCC(=O)N3)n1
InChI 
InChI=1S/C19H21N3O3S/c1-2-4-14-10-18(25)22-19(20-14)26-11-16(23)13-7-8-15-12(9-13)5-3-6-17(24)21-15/h7-10H,2-6,11H2,1H3,(H,21,24)(H,20,22,25)
InChIKey 
WVRKQDZPZOUPNW-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5203670
Homolog
P17516

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_4250.

PDB 4

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

Ligand PDB entry

ChEMBL 5

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)