Ligand profile

ZINC225956959

Virtual-screening candidate from ZINC.

Bound to: VK055_1234 — succinylarginine dihydrolase

Via homolog UniProt P76216 Formula C₁₅H₂₂N₂O₁₀
Tanimoto 0.62
Mol. weight 390.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC225956959
UniProt (similar protein)
P76216
Tanimoto
0.625
Target protein
VK055_1234

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.35 Da
LogP (Crippen) -0.97
H-bond donors 6
H-bond acceptors 6
TPSA 207.40 Ų
Rotatable bonds 14
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.60
Formula C₁₅H₂₂N₂O₁₀

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 207.4
  • −1 ≤ LogP ≤ 5 -0.97
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 -0.97
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 207.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@@H](NC(=O)CCCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C15H22N2O10/c18-10(16-8(14(24)25)4-6-12(20)21)2-1-3-11(19)17-9(15(26)27)5-7-13(22)23/h8-9H,1-7H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t8-,9-/m1/s1
InChIKey 
NQGYHEWXNDNDOA-RKDXNWHRSA-N

Provenance

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

Method
LigQ nearest_k
Query
SUO
Homolog
P76216

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_1234.

PDB 2

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)