Ligand profile

ZINC100050172

Virtual-screening candidate from ZINC.

Bound to: VK055_1436 — putA bifunctional enzyme and transcriptional regulator PutA transcriptional repressor, Proline dehydrogenase/pyrroline-5-carboxylate dehydrogenase

Via homolog UniProt Q746X3 Formula C₁₇H₃₈NO₄S⁺
Tanimoto 0.59
Mol. weight 352.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100050172
UniProt (similar protein)
Q746X3
Tanimoto
0.588
Target protein
VK055_1436

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.56 Da
LogP (Crippen) 3.23
H-bond donors 2
H-bond acceptors 3
TPSA 74.60 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C₁₇H₃₈NO₄S⁺

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 74.6
  • −1 ≤ LogP ≤ 5 3.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.6
  • LogP ≤ 5 3.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O
InChI 
InChI=1S/C17H37NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-18(2,3)15-17(19)16-23(20,21)22/h17,19H,4-16H2,1-3H3/p+1/t17-/m0/s1
InChIKey 
DDGPBVIAYDDWDH-KRWDZBQOSA-O

Provenance

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

Method
LigQ nearest_k
Query
C15
Homolog
Q746X3

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_1436.

PDB 17

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)