Ligand profile

ZINC1857792174

Virtual-screening candidate from ZINC.

Bound to: VK055_1234 — succinylarginine dihydrolase

Via homolog UniProt P76216 Formula C₁₅H₂₆N₄O₇
Tanimoto 0.61
Mol. weight 374.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857792174
UniProt (similar protein)
P76216
Tanimoto
0.609
Target protein
VK055_1234

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.39 Da
LogP (Crippen) -0.99
H-bond donors 6
H-bond acceptors 5
TPSA 187.92 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.67
Formula C₁₅H₂₆N₄O₇

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 187.9
  • −1 ≤ LogP ≤ 5 -0.99
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 374.4
  • LogP ≤ 5 -0.99
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 187.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChI 
InChI=1S/C15H26N4O7/c1-8(2)12(19-10(20)5-6-11(21)22)13(23)18-9(14(24)25)4-3-7-17-15(16)26/h8-9,12H,3-7H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)(H3,16,17,26)/t9-,12+/m0/s1
InChIKey 
RBERRTKQXJAVGW-JOYOIKCWSA-N

Provenance

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

Method
LigQ nearest_k
Query
SUG
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)